************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.10000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.489449 0.000000 1.000000 0.000000 IC 9.489449 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53256.94 MHz ( 1.776460 cm-1) @ Nuclear repulsion energy : 22.272727272727 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 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 -15.693184 -1.339667 -0.490421 Huckel EHT eigenvalues for symmetry : 2 -0.636431 Huckel EHT eigenvalues for symmetry : 3 -0.636431 Huckel EHT eigenvalues for symmetry : 5 -15.688804 -0.821373 -0.244149 Huckel EHT eigenvalues for symmetry : 6 -0.380969 Huckel EHT eigenvalues for symmetry : 7 -0.380969 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.663221801 2.48D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012799 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.926012325 3.59D-01 -2.63D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002365 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.933369721 7.76D-02 -7.36D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006607 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.933831675 1.44D-02 -4.62D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006045 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.933849184 1.58D-03 -1.75D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006137 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.933849385 1.10D-04 -2.01D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006127 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.933849386 1.00D-05 -7.58D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006128 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.933849386 1.15D-06 -1.05D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006128 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.933849386 2.41D-07 -1.14D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.933849385538 2.41D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.70812910 -1.42343613 -0.62057671 0.82364261 0.88000956 1.77959841 2.72381722 3.84386159 2 B3u -0.58179576 0.88892462 1.81965949 3 B2u -0.58179576 0.88892462 1.81965949 4 B1g 1.77959841 5 B1u -15.70573395 -0.79569814 0.56668223 1.01917993 1.50652307 2.25496489 3.15508964 4.14410173 6 B2g 0.14132424 1.03684490 2.92100807 7 B3g 0.14132424 1.03684490 2.92100807 8 Au 2.25496489 E(LUMO) : 0.14132424 au (symmetry 7) - E(HOMO) : -0.58179576 au (symmetry 3) ------------------------------------------ gap : 0.72312000 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: -108.933849385538 @ Nuclear repulsion: 22.272727272727 @ Electronic energy: -131.206576658265 @ Final gradient norm: 0.000000240666 Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 -0.0039 -0.0121 -0.3316 -0.2703 0.0000 0.2617 2 N :s 0.0024 0.6630 0.2004 -1.3015 -1.2097 0.0000 0.7202 3 N :s 0.0004 -0.1786 0.2120 1.4046 1.6730 -0.0000 -0.9062 4 N :pz -0.0019 -0.2974 0.6718 0.4267 -0.6865 0.0000 -0.5501 5 N :pz 0.0013 0.0986 -0.0907 -0.8999 0.9124 0.0000 0.7569 6 N :dxx -0.0007 -0.0054 0.0026 -0.0554 -0.0885 -0.3314 0.3518 7 N :dyy -0.0007 -0.0054 0.0026 -0.0554 -0.0885 0.3314 0.3518 8 N :dzz -0.0005 0.0180 -0.0185 -0.1304 -0.0737 0.0000 -0.3250 Orbital 8 1 N :s 0.2844 2 N :s 2.4229 3 N :s -0.5299 4 N :pz -0.1753 5 N :pz 0.0934 6 N :dxx -0.5013 7 N :dyy -0.5013 8 N :dzz -0.5808 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6225 -0.9772 0.3767 2 N :px -0.0167 1.0738 -0.2250 3 N :dxz -0.0456 0.0999 0.5976 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6225 -0.9772 0.3767 2 N :py -0.0167 1.0738 -0.2250 3 N :dyz -0.0456 0.0999 0.5976 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6627 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7076 0.0048 0.0214 -0.1627 0.6688 -0.0000 0.0321 2 N :s 0.0025 0.6728 -0.3682 -0.4203 2.6865 -0.0000 0.2583 3 N :s -0.0013 0.0489 -2.8493 0.9738 -7.4520 0.0000 2.6890 4 N :pz -0.0026 0.3005 0.1964 -1.0464 -0.3823 -0.0000 -1.3704 5 N :pz 0.0018 -0.0390 2.1869 0.7744 2.8629 -0.0000 -0.9485 6 N :dxx -0.0006 0.0019 0.0009 -0.0071 0.1480 -0.3809 -0.2828 7 N :dyy -0.0006 0.0019 0.0009 -0.0071 0.1480 0.3809 -0.2828 8 N :dzz 0.0002 -0.0098 -0.0362 -0.1981 0.0372 -0.0000 0.7666 Orbital 8 1 N :s -0.0638 2 N :s 1.2596 3 N :s 2.7625 4 N :pz 0.5181 5 N :pz -1.3074 6 N :dxx -0.6369 7 N :dyy -0.6369 8 N :dzz -0.6969 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6417 1.0731 -0.2333 2 N :px 0.3286 -1.6130 -0.3173 3 N :dxz 0.0131 0.0460 1.0361 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6417 1.0731 -0.2333 2 N :py 0.3286 -1.6130 -0.3173 3 N :dyz 0.0131 0.0460 1.0361 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7618 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.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 : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2718267512873354 Iter. 1: Coupled cluster CC2 energy : -109.2715639186294965 Iter. 2: Coupled cluster CC2 energy : -109.2780413819925514 Iter. 3: Coupled cluster CC2 energy : -109.2790041453311005 Iter. 4: Coupled cluster CC2 energy : -109.2789941398781366 Iter. 5: Coupled cluster CC2 energy : -109.2789981990139978 Iter. 6: Coupled cluster CC2 energy : -109.2789988051425638 Iter. 7: Coupled cluster CC2 energy : -109.2789987973025347 CC2 energy converged to within 0.10D-07 is -109.278998797303 Final 2-norm of the CC vector function: 4.26800685D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total MP2 energy: -109.2718267513 Total CC2 energy: -109.2789987973 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9191142380 25.0103706629 2 1.0190001047 27.7284033592 3 1.0430388003 28.3825295403 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.359884559309052 @@ 1 2 -108.259998692593641 @@ 1 3 -108.235959997024082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5484 % Double Excitation Contribution : 7.4516 % ||T1||/||T2|| : 3.5242 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 | | 0.940817 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.064377 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.134576 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.134576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7462 % Double Excitation Contribution : 4.2538 % ||T1||/||T2|| : 4.7443 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 | | 0.903896 | | 2 2 | 1 1 | 16 | | 0.234079 | | 3 3 | 1 1 | 18 | | 0.234079 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.051262 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091981 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8467 % Double Excitation Contribution : 7.1533 % ||T1||/||T2|| : 3.6027 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 | | 0.266734 | | 1 1 | 2 3 | 12 | | 0.815118 | | 2 2 | 1 1 | 16 | | -0.303523 | | 3 3 | 1 1 | 18 | | -0.303526 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054626 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054621 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.075909 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.095560 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.095560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192714 Printed all double excitations greater than 0.053491 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8677672165 23.6131471327 2 0.9652595241 26.2660477734 3 0.9959277001 27.1005712922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.411231580813435 @@ 1 2 -108.313739273173397 @@ 1 3 -108.283071097222432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3229 % Double Excitation Contribution (+/-): 0.5325 % / 1.1446 % ||T1||/||T2|| : 7.6568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.220166 | | 5 5 | 1 2 | 26 | | 0.931562 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.038671 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.052357 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.038671 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4764 % Double Excitation Contribution (+/-): 0.6242 % / 0.8994 % ||T1||/||T2|| : 8.0395 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 | | 0.543889 | | 1 1 | 2 3 | 12 | | 0.651973 | | 2 2 | 1 1 | 16 | | 0.324924 | | 3 3 | 1 1 | 18 | | 0.324924 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.027938 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.027631 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033066 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.027631 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8531 % Double Excitation Contribution (+/-): 0.7740 % / 1.3729 % ||T1||/||T2|| : 6.7511 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 | | 0.801309 | | 1 1 | 2 3 | 12 | | -0.523989 | | 5 5 | 1 2 | 26 | | 0.228463 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.030697 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.030697 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036604 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.044113 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036604 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.044113 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041103 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029305 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177820228 14.0895655595 2 1.0148350614 27.6150667659 3 1.0630073429 28.9259012267 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.761216774498436 @@ 2 2 -108.264163735888090 @@ 2 3 -108.215991454366176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7562 % Double Excitation Contribution : 8.2438 % ||T1||/||T2|| : 3.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.950409 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.069554 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.171879 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137806 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4625 % Double Excitation Contribution : 6.5375 % ||T1||/||T2|| : 3.7810 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 | | 0.963879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079777 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.069349 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087832 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.073290 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.092290 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193352 Printed all double excitations greater than 0.051137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0949 % Double Excitation Contribution : 1.9051 % ||T1||/||T2|| : 7.1756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048754 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.029617 | | 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 | | 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.028137 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.034858 | | 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.030419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027605 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4170778828 11.3492665145 2 0.9901307084 26.9428271232 3 1.0202538911 27.7625206233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.861920914498569 @@ 2 2 -108.288868088944014 @@ 2 3 -108.258744906170861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3128 % Double Excitation Contribution (+/-): 0.4356 % / 1.2516 % ||T1||/||T2|| : 7.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.983096 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045939 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.045863 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.061612 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1299 % Double Excitation Contribution (+/-): 0.5838 % / 1.2863 % ||T1||/||T2|| : 7.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.395098 | | 1 2 | 2 1 | 8 | | -0.224380 | | 2 1 | 1 3 | 5 | | -0.873317 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.036655 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029049 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.041559 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.032612 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.035222 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.034118 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.027554 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.028683 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040414 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1745 % Double Excitation Contribution (+/-): 0.2064 % / 0.6190 % ||T1||/||T2|| : 10.9610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.897158 | | 2 1 | 1 3 | 5 | | -0.418626 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.019373 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.020131 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.018715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018171 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177820228 14.0895655595 2 1.0148350614 27.6150667659 3 1.0630073429 28.9259012267 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.761216774498436 @@ 3 2 -108.264163735888090 @@ 3 3 -108.215991454366190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7562 % Double Excitation Contribution : 8.2438 % ||T1||/||T2|| : 3.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.950409 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.069554 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137806 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.171879 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4625 % Double Excitation Contribution : 6.5375 % ||T1||/||T2|| : 3.7810 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 | | 0.963879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.069349 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079777 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.073290 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087832 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092151 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.092290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193352 Printed all double excitations greater than 0.051137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0949 % Double Excitation Contribution : 1.9051 % ||T1||/||T2|| : 7.1756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048754 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.029617 | | 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 | | 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.028137 | | 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.030419 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.034858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027605 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4170778828 11.3492665145 2 0.9901307084 26.9428271232 3 1.0202538911 27.7625206233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.861920914498569 @@ 3 2 -108.288868088944000 @@ 3 3 -108.258744906170861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3128 % Double Excitation Contribution (+/-): 0.4356 % / 1.2516 % ||T1||/||T2|| : 7.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.983096 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.061612 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045939 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.045863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1299 % Double Excitation Contribution (+/-): 0.5838 % / 1.2863 % ||T1||/||T2|| : 7.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.395098 | | 1 3 | 2 1 | 9 | | -0.224380 | | 3 1 | 1 3 | 5 | | -0.873317 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.036655 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029049 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.035222 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.041559 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.028683 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.034118 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039605 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040414 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.032612 | | 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.027554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1745 % Double Excitation Contribution (+/-): 0.2064 % / 0.6190 % ||T1||/||T2|| : 10.9610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.897158 | | 3 1 | 1 3 | 5 | | -0.418626 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.019373 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.020131 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.018715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018171 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0591874541 28.8219567634 2 1.0633399430 28.9349517354 3 1.4331746908 38.9986671523 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.219811343221679 @@ 4 2 -108.215658854279241 @@ 4 3 -107.845824106468456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1383 % Double Excitation Contribution : 6.8617 % ||T1||/||T2|| : 3.6842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.681819 | | 3 2 | 1 1 | 4 | | 0.681868 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.092969 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059115 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.070248 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.080352 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.092963 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080347 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.070242 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.059109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8766 % Double Excitation Contribution : 6.1234 % ||T1||/||T2|| : 3.9155 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 | | -0.684637 | | 3 2 | 1 1 | 4 | | 0.684608 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.081141 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059499 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.063333 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.081141 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.081145 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.081145 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.063336 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.059502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.193780 Printed all double excitations greater than 0.049491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2223 % Double Excitation Contribution : 93.7777 % ||T1||/||T2|| : 0.2576 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 | | -0.109307 | | 2 3 | 2 1 | 7 | | -0.138423 | | 3 2 | 1 1 | 4 | | -0.109302 | | 3 2 | 2 1 | 5 | | -0.138416 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.519157 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.445686 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.519183 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.445713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.049889 Printed all double excitations greater than 0.193678 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 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 1.0411861776 28.3321171117 2 1.0631487945 28.9297503198 3 1.4347408228 39.0412837706 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.237812619741788 @@ 4 2 -108.215850002790916 @@ 4 3 -107.844257974514861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4874 % Double Excitation Contribution (+/-): 0.1970 % / 1.3156 % ||T1||/||T2|| : 8.0692 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 | | 0.701273 | | 3 2 | 1 1 | 4 | | 0.701312 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.039048 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.026222 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.031862 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.032918 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.039045 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.032916 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.031858 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.026219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1523 % Double Excitation Contribution (+/-): 0.2095 % / 1.6381 % ||T1||/||T2|| : 7.2885 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 | | -0.700064 | | 3 2 | 1 1 | 4 | | 0.700015 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.047974 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.036146 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.034954 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.047977 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.034957 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.036145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0826 % Double Excitation Contribution (+/-): 0.0368 % / 80.8806 % ||T1||/||T2|| : 0.4856 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 | | -0.191410 | | 2 3 | 2 1 | 7 | | -0.242372 | | 3 2 | 1 1 | 4 | | 0.191467 | | 3 2 | 2 1 | 5 | | 0.242455 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.516581 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.370383 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.516412 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.370242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.087367 Printed all double excitations greater than 0.179908 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699256357 10.0661886025 2 0.5727841826 15.5862504612 3 0.7883636327 21.4524657060 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.909073161589887 @@ 5 2 -108.706214614734691 @@ 5 3 -108.490635164624436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0532 % Double Excitation Contribution : 1.9468 % ||T1||/||T2|| : 7.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696343 | | 7 3 | 1 1 | 22 | | 0.696343 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031125 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033996 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033996 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031125 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.033306 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033948 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033306 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7842 % Double Excitation Contribution : 2.2158 % ||T1||/||T2|| : 6.6430 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 | | -0.226879 | | 5 1 | 2 3 | 14 | | 0.216887 | | 6 2 | 1 1 | 19 | | 0.654677 | | 7 3 | 1 1 | 22 | | 0.654677 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030961 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.033118 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033118 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030961 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036108 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1192 % Double Excitation Contribution : 4.8808 % ||T1||/||T2|| : 4.4146 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 | | 0.950366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.061148 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068344 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.097369 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.097369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2610917151 7.1046669747 2 0.3064234642 8.3382066166 3 0.7250150153 19.7286621387 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017907082162992 @@ 5 2 -108.972575333055289 @@ 5 3 -108.553983782023749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5811 % Double Excitation Contribution (+/-): 0.1391 % / 0.2798 % ||T1||/||T2|| : 15.4174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697024 | | 7 3 | 1 1 | 22 | | 0.697024 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006752 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005641 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006752 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005641 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004179 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004179 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002717 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002717 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003482 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003482 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003502 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002710 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003552 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012207 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004982 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010607 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005091 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002746 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003262 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004841 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002643 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003222 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005213 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006857 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003080 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.002974 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003502 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002710 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003552 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002746 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003262 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005213 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006857 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011209 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006843 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010607 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002707 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002974 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003080 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010352 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005091 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012207 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004982 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004841 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002643 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003222 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005001 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003304 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005001 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003304 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009142 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003392 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009142 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004221 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003418 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002714 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003128 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003817 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005068 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004872 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004872 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003148 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003833 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004998 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006474 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003345 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003921 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002793 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003901 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008365 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002591 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002980 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009103 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009103 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003194 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002980 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008092 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003688 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009142 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009142 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003392 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004221 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002714 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004872 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003128 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003817 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005068 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004872 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002980 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003148 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003833 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004998 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006474 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003901 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008365 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003345 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003921 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002591 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002793 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009103 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002980 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008092 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009103 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003194 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003688 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002710 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002710 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006843 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011209 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.002707 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.002589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5581 % Double Excitation Contribution (+/-): 0.1092 % / 0.3327 % ||T1||/||T2|| : 15.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.699103 | | 7 3 | 1 1 | 22 | | -0.699103 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006628 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005877 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006628 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005877 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003790 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003790 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002761 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002761 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003621 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003621 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003579 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002998 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003463 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012409 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005071 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007393 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012132 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002897 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002717 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003406 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004571 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002873 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003289 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005419 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006887 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003163 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013177 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003056 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003200 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003579 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003463 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002717 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003406 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005419 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006887 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013177 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003200 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010296 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007393 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003200 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003056 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003163 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006114 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012132 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012409 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.005071 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002897 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004571 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002873 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003289 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004868 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003299 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004868 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003299 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009174 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003515 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003371 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004440 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003563 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002695 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003160 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003875 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005125 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004658 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003094 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003989 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005016 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006598 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005207 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003391 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003276 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004299 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002741 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003945 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009368 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002881 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002823 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003869 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008816 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003286 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003038 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003973 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002904 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003647 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003371 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009174 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003515 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004440 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003563 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002695 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003160 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003875 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005125 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.004658 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003038 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.003094 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003989 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005207 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.005016 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006598 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003391 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003973 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002904 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003945 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009368 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003276 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004299 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002741 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002881 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002823 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003869 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008816 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003286 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003647 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004635 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004765 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004444 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004772 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004635 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004765 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.010296 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003200 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006114 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004444 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.002659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.4668 % / 0.9703 % ||T1||/||T2|| : 8.2818 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 | | 0.975387 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046975 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046975 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.035018 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.035018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3233324537 8.7983236239 2 0.8317572976 22.6332673936 3 1.0226235083 27.8270011867 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.955666343648971 @@ 6 2 -108.447241499734446 @@ 6 3 -108.256375288994406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4131 % Double Excitation Contribution : 4.5869 % ||T1||/||T2|| : 4.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.969589 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060887 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.120529 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 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 | 10 | | 0.968758 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.043382 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040384 | | 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.036823 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.048554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3634 % Double Excitation Contribution : 11.6366 % ||T1||/||T2|| : 2.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.903699 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.233584 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.142463 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.094821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.188004 Printed all double excitations greater than 0.068225 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749552681 7.4819134414 2 0.7848774759 21.3576025550 3 0.9909935139 26.9663052555 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.004043529180336 @@ 6 2 -108.494121321381897 @@ 6 3 -108.288005283432682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.3554 % / 0.8057 % ||T1||/||T2|| : 9.2265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986370 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022936 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035951 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047614 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.1466 % / 0.4790 % ||T1||/||T2|| : 12.6035 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 | 10 | | 0.946338 | | 5 2 | 2 1 | 11 | | -0.206476 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.016701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3424 % Double Excitation Contribution (+/-): 0.2385 % / 1.4191 % ||T1||/||T2|| : 7.7025 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 | 10 | | 0.226353 | | 6 1 | 1 2 | 4 | | 0.935896 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063187 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025750 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3233324537 8.7983236239 2 0.8317572976 22.6332673936 3 1.0226235083 27.8270011867 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.955666343648971 @@ 7 2 -108.447241499734446 @@ 7 3 -108.256375288994420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4131 % Double Excitation Contribution : 4.5869 % ||T1||/||T2|| : 4.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.969589 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060887 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.120529 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 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 | 11 | | 0.968758 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.043382 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040384 | | 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.036823 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.048554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3634 % Double Excitation Contribution : 11.6366 % ||T1||/||T2|| : 2.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.903699 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.233584 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.142463 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.188004 Printed all double excitations greater than 0.068225 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749552681 7.4819134414 2 0.7848774759 21.3576025550 3 0.9909935139 26.9663052555 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.004043529180350 @@ 7 2 -108.494121321381897 @@ 7 3 -108.288005283432682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.3554 % / 0.8057 % ||T1||/||T2|| : 9.2265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986370 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022936 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035951 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035869 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.1466 % / 0.4790 % ||T1||/||T2|| : 12.6035 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 | 11 | | 0.946338 | | 5 3 | 2 1 | 12 | | -0.206476 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.016701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3424 % Double Excitation Contribution (+/-): 0.2385 % / 1.4191 % ||T1||/||T2|| : 7.7025 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 | 11 | | 0.226353 | | 7 1 | 1 2 | 4 | | 0.935896 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063187 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025750 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3476820873 9.4609108595 2 0.3699255402 10.0661860044 3 1.2112204726 32.9589856422 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.931316710036228 @@ 8 2 -108.909073257066709 @@ 8 3 -108.067778324726504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4665 % Double Excitation Contribution : 1.5335 % ||T1||/||T2|| : 8.0132 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 | 7 | | 0.696878 | | 7 2 | 1 1 | 4 | | -0.696871 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | 0.005450 | | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007229 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007229 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007541 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007541 | | 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | -0.005450 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013179 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011873 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013178 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011873 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009591 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020606 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.017172 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018602 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020946 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009618 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013885 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006234 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013332 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006844 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006234 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009590 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018600 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020946 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020608 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.017172 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009619 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013333 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006843 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013884 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009772 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006641 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009771 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006642 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019189 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005731 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019188 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009308 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005567 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010058 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006425 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007932 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010598 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010058 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010407 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006806 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006069 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.005801 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010407 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006806 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018726 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005652 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005802 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018726 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006069 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007501 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005731 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019188 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019188 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009306 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005567 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006425 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007932 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010597 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010059 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010058 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006068 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010407 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006805 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006805 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005801 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010407 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005653 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018725 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006069 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.005801 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018725 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007501 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009591 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006811 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009618 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.007157 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014009 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.005956 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.006885 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016324 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009381 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005780 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006706 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.010585 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016876 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.004981 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005598 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006811 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009591 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.010585 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.007159 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.005958 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.006885 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016875 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009381 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005780 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006706 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005598 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.004982 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009618 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016323 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution : 1.9469 % ||T1||/||T2|| : 7.0968 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 | 7 | | 0.696342 | | 7 2 | 1 1 | 4 | | 0.696343 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.033306 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033951 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.033305 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9571 % Double Excitation Contribution : 6.0429 % ||T1||/||T2|| : 3.9431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.681611 | | 7 2 | 2 1 | 5 | | 0.681638 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.073368 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.087172 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.087175 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.073365 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.060272 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.050660 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.060273 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.050661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049165 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3064234408 8.3382059791 2 0.3439743204 9.3600173901 3 1.1985628267 32.6145535779 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.972575356482977 @@ 8 2 -108.935024476927268 @@ 8 3 -108.080435970573532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5581 % Double Excitation Contribution (+/-): 0.1092 % / 0.3327 % ||T1||/||T2|| : 15.0103 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 | 7 | | 0.699097 | | 7 2 | 1 1 | 4 | | 0.699110 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002760 | | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003621 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003620 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003790 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003790 | | 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002761 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006627 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005878 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006627 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005878 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002999 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.009113 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007858 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010690 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009345 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004994 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002914 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006794 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003306 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002914 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003000 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010295 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010691 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006114 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009345 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.009112 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007858 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006794 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003201 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003306 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004994 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004867 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003299 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004867 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003299 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009174 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003371 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003515 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004441 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003562 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002695 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004658 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003160 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003875 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005124 | | 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003094 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003990 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005016 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006599 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003038 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003974 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002904 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005206 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003392 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004444 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003275 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004297 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002741 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003944 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009367 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.002881 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008816 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003286 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002823 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003869 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003648 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003372 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003515 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009175 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004436 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003563 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002695 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003161 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003875 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005125 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004658 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002823 | | 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003094 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003989 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005206 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005016 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006598 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003391 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003869 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003944 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009368 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003276 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004298 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002741 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008816 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.002881 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003038 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002904 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003973 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004444 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003286 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003647 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004636 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004766 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003342 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004773 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003463 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005418 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006887 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002896 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | 0.002718 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003406 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006243 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004570 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002873 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003290 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003579 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003782 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003720 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008321 | | 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002794 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003579 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010296 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006114 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003342 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003783 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004635 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004765 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003720 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003463 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002897 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | 0.002717 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003405 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008320 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003200 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004570 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002873 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003289 | | 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002794 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004772 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006242 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005418 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.002659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3969 % Double Excitation Contribution (+/-): 0.1347 % / 0.4684 % ||T1||/||T2|| : 12.8376 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 | 7 | | 0.700097 | | 7 2 | 1 1 | 4 | | -0.700069 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.016585 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016606 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.016585 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5367 % Double Excitation Contribution (+/-): 0.2355 % / 1.2279 % ||T1||/||T2|| : 8.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.695848 | | 7 2 | 2 1 | 5 | | 0.695834 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.031304 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.038212 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.038213 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.031303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024194 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2789987973025347 Iter. 1: Coupled cluster CCSD energy : -109.2534887632424727 Iter. 2: Coupled cluster CCSD energy : -109.2639053217582585 Iter. 3: Coupled cluster CCSD energy : -109.2667224999406841 Iter. 4: Coupled cluster CCSD energy : -109.2676917926701350 Iter. 5: Coupled cluster CCSD energy : -109.2678271203893985 Iter. 6: Coupled cluster CCSD energy : -109.2678413456754356 Iter. 7: Coupled cluster CCSD energy : -109.2678454346783070 Iter. 8: Coupled cluster CCSD energy : -109.2678452767981980 Iter. 9: Coupled cluster CCSD energy : -109.2678452402731324 Iter. 10: Coupled cluster CCSD energy : -109.2678451974942675 Iter. 11: Coupled cluster CCSD energy : -109.2678452134717020 Iter. 12: Coupled cluster CCSD energy : -109.2678452154864033 CCSD energy converged to within 0.10D-07 is -109.267845215486 Final 2-norm of the CC vector function: 5.60556696D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2789987973 Total CCSD energy: -109.2678452155 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6479918665 17.6327556456 2 0.7181106296 19.5407842485 3 0.7496068346 20.3978395823 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.619853348937681 @@ 1 2 -108.549734585843851 @@ 1 3 -108.518238380902247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8014 % Double Excitation Contribution : 99.1986 % ||T1||/||T2|| : 0.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.018571 | | 2 2 | 1 1 | 16 | | 0.050812 | | 2 2 | 2 1 | 17 | | -0.020705 | | 3 3 | 1 1 | 18 | | 0.050812 | | 3 3 | 2 1 | 19 | | -0.020705 | | 5 5 | 1 2 | 26 | | -0.039446 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379317 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379317 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.017904 Printed all double excitations greater than 0.199197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282003 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564019 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282032 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282011 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564016 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4648 % Double Excitation Contribution : 99.5352 % ||T1||/||T2|| : 0.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.059246 | | 5 5 | 4 2 | 29 | | -0.028065 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.240138 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.240134 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.638149 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.638140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.013635 Printed all double excitations greater than 0.199535 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8448056402 22.9883308574 2 0.8630730385 23.4854120527 3 0.9664098228 26.2973489917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.423039575318313 @@ 1 2 -108.404772176958019 @@ 1 3 -108.301435392715604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4394 % Double Excitation Contribution (+/-): 60.0897 % / 3.4709 % ||T1||/||T2|| : 0.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.127658 | | 2 2 | 1 1 | 16 | | -0.327577 | | 3 3 | 1 1 | 18 | | -0.327577 | | 5 5 | 1 2 | 26 | | -0.344271 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.758513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.120730 Printed all double excitations greater than 0.159450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0286 % Double Excitation Contribution (+/-): 1.6020 % / 2.3694 % ||T1||/||T2|| : 4.9173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.268694 | | 5 5 | 1 2 | 26 | | 0.913297 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.055131 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.055131 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.111278 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.064385 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.064385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.4889 % / 1.2873 % ||T1||/||T2|| : 7.4363 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 | | 0.613062 | | 1 1 | 2 3 | 12 | | 0.591987 | | 2 2 | 1 1 | 16 | | 0.313304 | | 3 3 | 1 1 | 18 | | 0.313304 | | 5 5 | 2 2 | 27 | | 0.217394 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030490 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030490 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.038097 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034145 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.029538 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034145 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.029538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.4944933560 13.4558487006 2 0.7457097298 20.2917939662 3 0.8050026418 21.9052361772 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.773351859440723 @@ 2 2 -108.522135485704496 @@ 2 3 -108.462842573644622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3091 % Double Excitation Contribution : 19.6909 % ||T1||/||T2|| : 2.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.888503 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326161 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161445 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.162177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.179231 Printed all double excitations greater than 0.088749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1729 % Double Excitation Contribution : 87.8271 % ||T1||/||T2|| : 0.3723 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 | | -0.070975 | | 6 5 | 1 2 | 16 | | 0.337982 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.553414 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.217454 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.069779 Printed all double excitations greater than 0.187432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0478 % Double Excitation Contribution : 97.9522 % ||T1||/||T2|| : 0.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.043502 | | 2 1 | 1 3 | 5 | | 0.068855 | | 6 5 | 1 2 | 16 | | -0.111683 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.453608 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211150 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.028620 Printed all double excitations greater than 0.197942 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4096165302 11.1462327813 2 0.6612446655 17.9933826509 3 0.7294910352 19.8504608352 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.858228685314572 @@ 2 2 -108.606600549942627 @@ 2 3 -108.538354180335844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6399 % Double Excitation Contribution (+/-): 0.2237 % / 2.1365 % ||T1||/||T2|| : 6.4320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979150 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047575 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033954 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.090843 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.049605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0423 % Double Excitation Contribution (+/-): 16.6233 % / 81.3344 % ||T1||/||T2|| : 0.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.031416 | | 2 1 | 1 3 | 5 | | 0.115304 | | 2 1 | 2 3 | 6 | | -0.039248 | | 4 3 | 1 1 | 12 | | 0.031416 | | 6 5 | 1 2 | 16 | | 0.052064 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.587745 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.396896 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.645971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.028582 Printed all double excitations greater than 0.197947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5228 % Double Excitation Contribution (+/-): 38.6330 % / 56.8442 % ||T1||/||T2|| : 0.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.207973 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.606003 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.563006 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.465481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.042534 Printed all double excitations greater than 0.195425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.4944933560 13.4558487006 2 0.7457097298 20.2917939662 3 0.8050026418 21.9052361772 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.773351859440737 @@ 3 2 -108.522135485704496 @@ 3 3 -108.462842573644608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3091 % Double Excitation Contribution : 19.6909 % ||T1||/||T2|| : 2.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.888503 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161445 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326161 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.162177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.179231 Printed all double excitations greater than 0.088749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1729 % Double Excitation Contribution : 87.8271 % ||T1||/||T2|| : 0.3723 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 | | -0.070975 | | 7 5 | 1 2 | 16 | | 0.337982 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.553414 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679374 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.217454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.069779 Printed all double excitations greater than 0.187432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0478 % Double Excitation Contribution : 97.9522 % ||T1||/||T2|| : 0.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.043502 | | 3 1 | 1 3 | 5 | | 0.068855 | | 7 5 | 1 2 | 16 | | -0.111683 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211150 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.453608 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.028620 Printed all double excitations greater than 0.197942 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4096165302 11.1462327813 2 0.6612446655 17.9933826509 3 0.7294910352 19.8504608352 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.858228685314572 @@ 3 2 -108.606600549942641 @@ 3 3 -108.538354180335858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6399 % Double Excitation Contribution (+/-): 0.2237 % / 2.1365 % ||T1||/||T2|| : 6.4320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979150 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.090843 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047575 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033954 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.049605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0423 % Double Excitation Contribution (+/-): 16.6233 % / 81.3344 % ||T1||/||T2|| : 0.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.031416 | | 3 1 | 1 3 | 5 | | 0.115304 | | 3 1 | 2 3 | 6 | | -0.039248 | | 4 2 | 1 1 | 7 | | 0.031416 | | 7 5 | 1 2 | 16 | | 0.052064 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.587745 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.396896 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.645971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.028582 Printed all double excitations greater than 0.197947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5228 % Double Excitation Contribution (+/-): 38.6330 % / 56.8442 % ||T1||/||T2|| : 0.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.207973 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.563006 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.606003 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.465481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.042534 Printed all double excitations greater than 0.195425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 0.7181110560 19.5407958509 2 0.7496069149 20.3978417684 3 0.7999630743 21.7681025698 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.549734159462659 @@ 4 2 -108.518238300565088 @@ 4 3 -108.467882141140919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491168 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491169 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491169 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2402 % Double Excitation Contribution : 99.7598 % ||T1||/||T2|| : 0.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.042593 | | 8 5 | 1 2 | 9 | | 0.020177 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.345287 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.917567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.009803 Printed all double excitations greater than 0.199760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3037 % Double Excitation Contribution : 99.6963 % ||T1||/||T2|| : 0.0552 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 | | 0.036958 | | 2 3 | 2 1 | 7 | | -0.012163 | | 3 2 | 1 1 | 4 | | 0.036958 | | 3 2 | 2 1 | 5 | | -0.012163 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.546635 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.426431 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.546635 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.426431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.011021 Printed all double excitations greater than 0.199696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 0.6483124152 17.6414782189 2 0.7070187996 19.2389601991 3 0.7215420685 19.6341584487 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.619532800255698 @@ 4 2 -108.560826415904074 @@ 4 3 -108.546303147017824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2761 % Double Excitation Contribution (+/-): 0.0540 % / 99.6699 % ||T1||/||T2|| : 0.0526 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 | | 0.035705 | | 3 2 | 1 1 | 4 | | 0.035705 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498921 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.477809 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498921 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.477809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010509 Printed all double excitations greater than 0.199724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0344 % Double Excitation Contribution (+/-): 0.1428 % / 98.8228 % ||T1||/||T2|| : 0.1022 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 | | -0.068422 | | 2 3 | 2 1 | 7 | | 0.022150 | | 3 2 | 1 1 | 4 | | 0.068422 | | 3 2 | 2 1 | 5 | | -0.022150 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.509790 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.461256 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.509790 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.461256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.020342 Printed all double excitations greater than 0.198963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0564 % Double Excitation Contribution (+/-): 0.5837 % / 99.3600 % ||T1||/||T2|| : 0.0237 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 | | -0.015342 | | 2 3 | 2 1 | 7 | | 0.006816 | | 3 2 | 1 1 | 4 | | 0.015342 | | 3 2 | 2 1 | 5 | | -0.006816 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.346501 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.905523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.004748 Printed all double excitations greater than 0.199944 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.3537151330 9.6250783852 2 0.5751913489 15.6517527901 3 0.7933562803 21.5883225592 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.914130082477740 @@ 5 2 -108.692653866552064 @@ 5 3 -108.474488935165368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6443 % Double Excitation Contribution : 3.3557 % ||T1||/||T2|| : 5.3666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690875 | | 7 3 | 1 1 | 22 | | 0.690875 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039705 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039592 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039592 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039705 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.047920 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.059875 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047920 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.059875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0615 % Double Excitation Contribution : 2.9385 % ||T1||/||T2|| : 5.7472 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 | | -0.239698 | | 5 1 | 2 3 | 14 | | 0.231992 | | 6 2 | 1 1 | 19 | | 0.645889 | | 7 3 | 1 1 | 22 | | 0.645889 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.051919 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040780 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051919 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.040780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5579 % Double Excitation Contribution : 6.4421 % ||T1||/||T2|| : 3.8109 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 | | 0.937515 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076382 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066458 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090165 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090165 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069471 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.053558 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069471 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.053558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193451 Printed all double excitations greater than 0.050762 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.2382917310 6.4842478471 2 0.2910832546 7.9207782770 3 0.7173605166 19.5203726333 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.029553484456130 @@ 5 2 -108.976761960924634 @@ 5 3 -108.550484698920485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5094 % Double Excitation Contribution (+/-): 0.1347 % / 0.3559 % ||T1||/||T2|| : 14.2415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.696532 | | 7 3 | 1 1 | 22 | | 0.696532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006915 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005682 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006915 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005682 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004743 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004743 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002920 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002920 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003709 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003709 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003313 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003472 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002938 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008668 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006774 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003368 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002871 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003310 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005599 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003461 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003653 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005873 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008086 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003313 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003472 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002871 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003310 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005873 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008086 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010996 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002938 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006771 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006774 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010158 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008668 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003368 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005599 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003461 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003653 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005543 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003536 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005543 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003536 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003428 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010921 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004070 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010921 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005217 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003430 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003873 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004681 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003496 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004443 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006009 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006599 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003284 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006599 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002950 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003804 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004398 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006186 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002857 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003182 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003732 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004679 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003540 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013385 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003104 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003942 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002919 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003329 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011222 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011222 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003020 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002902 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003329 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004833 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010921 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003428 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010921 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004070 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005217 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003430 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003873 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006599 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003496 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004443 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006009 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004681 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006599 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003284 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002857 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003329 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002950 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003804 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004398 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006186 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013385 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003732 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004679 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002919 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.003182 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003540 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011222 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003104 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.003942 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003329 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007987 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003020 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011222 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002902 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004833 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006771 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010996 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4657 % Double Excitation Contribution (+/-): 0.0818 % / 0.4524 % ||T1||/||T2|| : 13.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698532 | | 7 3 | 1 1 | 22 | | -0.698532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006823 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005744 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006823 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005744 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004471 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.004471 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.003097 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.003097 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004072 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004072 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003969 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002946 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003859 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008206 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010767 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013730 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003037 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003886 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003709 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005285 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003638 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003786 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005670 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008084 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014447 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002944 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003183 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003969 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002946 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003859 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003709 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005670 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008084 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014447 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003183 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005195 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010767 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002944 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003519 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013730 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008206 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003037 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003886 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005285 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003638 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003786 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005442 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003443 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005442 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003443 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003547 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011123 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004135 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003307 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005060 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003755 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003894 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004800 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003593 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004511 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005958 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006398 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003298 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003829 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003959 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006045 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.006270 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004029 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003309 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003415 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004940 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003423 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013989 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003094 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004010 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003206 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011021 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003016 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003529 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004151 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003060 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004762 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003307 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003547 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011123 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.004135 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005060 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003755 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003894 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003593 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004511 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005958 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004800 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006398 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003298 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003529 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003829 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.006270 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003959 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006045 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004029 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004151 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003060 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013989 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003415 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004940 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003309 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003423 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003094 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004010 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003206 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.003016 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011021 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004762 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004816 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006337 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002938 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003661 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004490 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004406 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006892 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003381 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006337 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002938 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003661 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005195 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004490 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003381 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003519 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004406 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0705 % Double Excitation Contribution (+/-): 0.2560 % / 2.6734 % ||T1||/||T2|| : 5.7564 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 | | 0.962208 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045370 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045370 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083421 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3210969760 8.7374931829 2 0.8055108015 21.9190639042 3 0.8632847897 23.4911740963 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.946748239475724 @@ 6 2 -108.462334414012375 @@ 6 3 -108.404560425744819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1480 % Double Excitation Contribution : 5.8520 % ||T1||/||T2|| : 4.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.962939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054268 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152765 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093864 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8367 % Double Excitation Contribution : 12.1633 % ||T1||/||T2|| : 2.6873 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 | 10 | | 0.888564 | | 6 1 | 1 2 | 4 | | 0.235681 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.242710 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104274 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.106587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.187442 Printed all double excitations greater than 0.069752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2365 % Double Excitation Contribution : 54.7635 % ||T1||/||T2|| : 0.9089 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 | 10 | | -0.361126 | | 6 1 | 1 2 | 4 | | 0.542776 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.514683 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.181493 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.440465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.134516 Printed all double excitations greater than 0.148005 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.2702623983 7.3542139589 2 0.7639390440 20.7878388406 3 0.8174884689 22.2449928155 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.997582817140881 @@ 6 2 -108.503906171438885 @@ 6 3 -108.450356746546973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7682 % Double Excitation Contribution (+/-): 0.2299 % / 1.0019 % ||T1||/||T2|| : 8.9546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.985334 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022627 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033824 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054946 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029321 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.1834 % / 1.7749 % ||T1||/||T2|| : 7.0756 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 | 10 | | 0.937990 | | 5 2 | 2 1 | 11 | | -0.216885 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.078786 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.063647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9250 % Double Excitation Contribution (+/-): 10.7058 % / 62.3691 % ||T1||/||T2|| : 0.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.105281 | | 6 1 | 1 2 | 4 | | 0.490617 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.450954 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.316890 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.103779 Printed all double excitations greater than 0.170968 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3210969760 8.7374931829 2 0.8055108015 21.9190639042 3 0.8632847897 23.4911740963 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.946748239475724 @@ 7 2 -108.462334414012375 @@ 7 3 -108.404560425744833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1480 % Double Excitation Contribution : 5.8520 % ||T1||/||T2|| : 4.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.962939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054268 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152765 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093864 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8367 % Double Excitation Contribution : 12.1633 % ||T1||/||T2|| : 2.6873 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 | 11 | | 0.888564 | | 7 1 | 1 2 | 4 | | 0.235681 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.242710 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.106587 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.187442 Printed all double excitations greater than 0.069752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2365 % Double Excitation Contribution : 54.7635 % ||T1||/||T2|| : 0.9089 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 | 11 | | -0.361126 | | 7 1 | 1 2 | 4 | | 0.542776 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.514683 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.181493 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.440465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.134516 Printed all double excitations greater than 0.148005 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.2702623983 7.3542139589 2 0.7639390440 20.7878388406 3 0.8174884689 22.2449928155 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.997582817140881 @@ 7 2 -108.503906171438885 @@ 7 3 -108.450356746546973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7682 % Double Excitation Contribution (+/-): 0.2299 % / 1.0019 % ||T1||/||T2|| : 8.9546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.985334 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022627 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033824 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029321 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054946 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.1834 % / 1.7749 % ||T1||/||T2|| : 7.0756 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 | 11 | | 0.937990 | | 5 3 | 2 1 | 12 | | -0.216885 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.078786 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.063647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9250 % Double Excitation Contribution (+/-): 10.7058 % / 62.3691 % ||T1||/||T2|| : 0.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.105281 | | 7 1 | 1 2 | 4 | | 0.490617 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.450954 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.316890 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.103779 Printed all double excitations greater than 0.170968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3364686378 9.1557773777 2 0.3537150712 9.6250767043 3 1.0061842639 27.3796665901 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.931376577688710 @@ 8 2 -108.914130144247537 @@ 8 3 -108.261660951620300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8927 % Double Excitation Contribution : 2.1073 % ||T1||/||T2|| : 6.8158 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 | 7 | | 0.694536 | | 7 2 | 1 1 | 4 | | -0.694536 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007626 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007626 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008243 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008243 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012963 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011068 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012963 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011068 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012276 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007413 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.023076 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016052 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.019939 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021457 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013904 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016135 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014863 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006053 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012276 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007413 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.019939 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021457 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.023077 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016052 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013904 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014863 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006053 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016135 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010437 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006625 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010438 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006625 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021682 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007343 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021683 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009620 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005845 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007855 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.012978 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006994 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009278 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011631 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.012978 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012619 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008215 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006754 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006004 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012619 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008215 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022622 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007171 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006004 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022622 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006754 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010044 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007343 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021682 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021683 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009620 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005845 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007855 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006994 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009278 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011631 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.012978 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.012978 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006754 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012619 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008215 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008215 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006004 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012619 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007171 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022622 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006754 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006004 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022622 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010044 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012276 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.009127 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012867 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013904 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.008142 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015922 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007413 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006529 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007338 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019329 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010606 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006831 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007524 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.005990 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007210 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020602 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007413 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.009128 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012867 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.005990 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012276 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018272 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.008143 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006530 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007339 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020602 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010606 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006831 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007524 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007210 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013904 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019329 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.005807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6443 % Double Excitation Contribution : 3.3557 % ||T1||/||T2|| : 5.3666 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 | 7 | | 0.690876 | | 7 2 | 1 1 | 4 | | 0.690876 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.047920 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059877 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.047920 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||T1||/||T2|| : 0.0170 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 | 7 | | 0.011894 | | 7 2 | 1 1 | 4 | | -0.011894 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.684467 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.003405 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910836886 7.9207900881 2 0.3255313513 8.8581586723 3 0.8252445019 22.4560452081 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.976761526873531 @@ 8 2 -108.942313864198724 @@ 8 3 -108.442600713597301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4657 % Double Excitation Contribution (+/-): 0.0818 % / 0.4524 % ||T1||/||T2|| : 13.6447 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 | 7 | | 0.698533 | | 7 2 | 1 1 | 4 | | 0.698531 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.003097 | | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.004072 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.004072 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004472 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004472 | | 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.003097 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006823 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005743 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006823 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005743 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002946 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007479 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006891 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011492 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008675 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004586 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007760 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002946 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005195 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011492 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003519 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008675 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007480 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006891 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007760 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004586 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005442 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003443 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005442 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003443 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011123 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003547 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003307 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004135 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005060 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003894 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006399 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003593 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004511 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005959 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004799 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003298 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003830 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003959 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006045 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003528 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004151 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003060 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006270 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.004030 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | 0.003308 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004406 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003415 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004940 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003423 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013985 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003094 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004009 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011022 | | 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003016 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003206 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003834 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004762 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003547 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003307 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004135 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011123 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005060 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003895 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004798 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003593 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004511 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005959 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003298 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006399 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003206 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003830 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006270 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003959 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006045 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.004030 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003834 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013987 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003415 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004940 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003423 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011022 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003094 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004009 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.003308 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003528 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003060 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004151 | | 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003016 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004406 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004762 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004816 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006337 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.003764 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005674 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006892 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003859 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005670 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008084 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002939 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003662 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003037 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003709 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006480 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005285 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003638 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003786 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003970 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006219 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003886 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010067 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002939 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003662 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003970 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005195 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.003764 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003519 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005674 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004816 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006337 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006219 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003858 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003036 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003709 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010067 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005286 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003638 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003786 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003886 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006892 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006480 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005670 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1029 % / 0.8200 % ||T1||/||T2|| : 10.3607 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 | 7 | | 0.698574 | | 7 2 | 1 1 | 4 | | -0.698574 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024195 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030109 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024195 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4264 % Double Excitation Contribution (+/-): 0.3430 % / 98.2305 % ||T1||/||T2|| : 0.1203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.063170 | | 8 1 | 1 3 | 3 | | 0.101048 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690624 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.023887 Printed all double excitations greater than 0.198568 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2678452154864033 Iter. 1: Coupled cluster CC3 energy : -109.2845897931282906 Iter. 2: Coupled cluster CC3 energy : -109.2825592244767421 Iter. 3: Coupled cluster CC3 energy : -109.2831470869166566 Iter. 4: Coupled cluster CC3 energy : -109.2831919018311027 Iter. 5: Coupled cluster CC3 energy : -109.2832035358535734 Iter. 6: Coupled cluster CC3 energy : -109.2832110672007815 Iter. 7: Coupled cluster CC3 energy : -109.2832132746785021 Iter. 8: Coupled cluster CC3 energy : -109.2832138044506110 Iter. 9: Coupled cluster CC3 energy : -109.2832138278104281 Iter. 10: Coupled cluster CC3 energy : -109.2832138341573227 CC3 energy converged to within 0.10D-07 is -109.283213834157 Final 2-norm of the CC vector function: 2.24913662D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2678452155 Total CC3 energy: -109.2832138342 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.749607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5770154610 15.7013894057 2 0.6534472935 17.7812053653 3 0.6551009857 17.8262046182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.706198373109771 @@ 1 2 -108.629766540623351 @@ 1 3 -108.628112848456283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5374 % Double Excitation Contribution : 99.4626 % ||T1||/||T2|| : 0.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.018552 | | 2 2 | 1 1 | 16 | | 0.042782 | | 2 2 | 2 1 | 17 | | -0.018338 | | 3 3 | 1 1 | 18 | | 0.042782 | | 3 3 | 2 1 | 19 | | -0.018338 | | 5 5 | 1 2 | 26 | | -0.025877 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374067 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374067 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.014661 Printed all double excitations greater than 0.199462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3146 % Double Excitation Contribution : 99.6854 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.050151 | | 5 5 | 4 2 | 29 | | -0.020769 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648978 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.011218 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282325 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564654 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282328 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282324 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564653 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579159 15.759717 2 0.656764 17.871465 3 0.657001 17.877917 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579119 15.758639 2 0.656702 17.869771 3 0.656965 17.876916 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.626249223921477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5433 % Double Excitation Contribution : 99.4567 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.018533 | | 2 2 | 1 1 | 16 | | 0.042990 | | 2 2 | 2 1 | 17 | | -0.018401 | | 3 3 | 1 1 | 18 | | 0.042990 | | 3 3 | 2 1 | 19 | | -0.018401 | | 5 5 | 1 2 | 26 | | -0.026242 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.014742 Printed all double excitations greater than 0.199456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3192 % Double Excitation Contribution : 99.6808 % ||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 | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.050406 | | 5 5 | 4 2 | 29 | | -0.021129 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.011300 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282310 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564622 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282311 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282311 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564622 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579126 15.758809 2 0.656712 17.870038 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.626502001687385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5433 % Double Excitation Contribution : 99.4567 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.018533 | | 2 2 | 1 1 | 16 | | 0.042990 | | 2 2 | 2 1 | 17 | | -0.018401 | | 3 3 | 1 1 | 18 | | 0.042990 | | 3 3 | 2 1 | 19 | | -0.018401 | | 5 5 | 1 2 | 26 | | -0.026242 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.014742 Printed all double excitations greater than 0.199456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3192 % Double Excitation Contribution : 99.6808 % ||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 | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.050406 | | 5 5 | 4 2 | 29 | | -0.021129 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.011300 Printed all double excitations greater than 0.199681 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580798 15.804314 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580765 15.803407 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.702449296665279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5478 % Double Excitation Contribution : 99.4522 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.018516 | | 2 2 | 1 1 | 16 | | 0.043147 | | 2 2 | 2 1 | 17 | | -0.018450 | | 3 3 | 1 1 | 18 | | 0.043147 | | 3 3 | 2 1 | 19 | | -0.018450 | | 5 5 | 1 2 | 26 | | -0.026523 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374090 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374090 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.014803 Printed all double excitations greater than 0.199451 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.966410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7553024346 20.5528247438 2 0.8565595372 23.3081706644 3 0.9609465740 26.1486864293 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.527911399513897 @@ 1 2 -108.426654296996588 @@ 1 3 -108.322267260195332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0977 % Double Excitation Contribution (+/-): 89.7703 % / 4.1320 % ||T1||/||T2|| : 0.2548 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 | | -0.153789 | | 2 2 | 2 1 | 17 | | 0.063900 | | 3 3 | 1 1 | 18 | | -0.153789 | | 3 3 | 2 1 | 19 | | 0.063900 | | 5 5 | 1 2 | 26 | | -0.069061 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.049387 Printed all double excitations greater than 0.193806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4519 % Double Excitation Contribution (+/-): 0.3625 % / 4.1857 % ||T1||/||T2|| : 4.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.269721 | | 5 5 | 1 2 | 26 | | 0.904820 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079616 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079616 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095315 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6206 % Double Excitation Contribution (+/-): 0.4697 % / 1.9097 % ||T1||/||T2|| : 6.4052 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 | | 0.552764 | | 1 1 | 2 3 | 12 | | 0.622435 | | 2 2 | 1 1 | 16 | | 0.328030 | | 3 3 | 1 1 | 18 | | 0.328030 | | 5 5 | 2 2 | 27 | | 0.229999 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055050 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055050 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034026 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034824 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034026 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755487 20.557860 2 0.856552 23.307977 3 0.960956 26.148951 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.322257549470308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1181 % Double Excitation Contribution (+/-): 89.7511 % / 4.1309 % ||T1||/||T2|| : 0.2553 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 | | -0.154090 | | 2 2 | 2 1 | 17 | | 0.063929 | | 3 3 | 1 1 | 18 | | -0.154090 | | 3 3 | 2 1 | 19 | | 0.063929 | | 5 5 | 1 2 | 26 | | -0.069119 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.049469 Printed all double excitations greater than 0.193785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4520 % Double Excitation Contribution (+/-): 0.3626 % / 4.1854 % ||T1||/||T2|| : 4.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.269704 | | 5 5 | 1 2 | 26 | | 0.904832 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079606 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079606 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095318 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6215 % Double Excitation Contribution (+/-): 0.4697 % / 1.9088 % ||T1||/||T2|| : 6.4065 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 | | 0.552764 | | 1 1 | 2 3 | 12 | | 0.622491 | | 2 2 | 1 1 | 16 | | 0.328000 | | 3 3 | 1 1 | 18 | | 0.328000 | | 5 5 | 2 2 | 27 | | 0.229976 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055026 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055026 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034021 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034815 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034021 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030845 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758883 20.650251 2 0.856869 23.316596 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758874 20.650015 2 0.856870 23.316610 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.426344140516761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5075 % Double Excitation Contribution (+/-): 89.3800 % / 4.1125 % ||T1||/||T2|| : 0.2638 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 | | -0.159788 | | 2 2 | 2 1 | 17 | | 0.064420 | | 3 3 | 1 1 | 18 | | -0.159788 | | 3 3 | 2 1 | 19 | | 0.064420 | | 5 5 | 1 2 | 26 | | -0.070127 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.051019 Printed all double excitations greater than 0.193383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5539 % Double Excitation Contribution (+/-): 0.3636 % / 4.0825 % ||T1||/||T2|| : 4.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.269668 | | 5 5 | 1 2 | 26 | | 0.905442 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.078579 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.078579 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093686 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042171 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761840 20.730719 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761765 20.728682 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.521448781680547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8581 % Double Excitation Contribution (+/-): 89.0458 % / 4.0960 % ||T1||/||T2|| : 0.2714 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 | | -0.164751 | | 2 2 | 2 1 | 17 | | 0.064834 | | 3 3 | 1 1 | 18 | | -0.164751 | | 3 3 | 2 1 | 19 | | 0.064834 | | 5 5 | 1 2 | 26 | | -0.071039 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.922847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.052376 Printed all double excitations greater than 0.193020 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.805003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4784043383 13.0180442577 2 0.6565514023 17.8656724616 3 0.7146783995 19.4473885167 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.804809495840175 @@ 2 2 -108.626662431855451 @@ 2 3 -108.568535434609132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7267 % Double Excitation Contribution : 33.2733 % ||T1||/||T2|| : 1.4161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.809162 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.433866 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207552 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.243319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.163373 Printed all double excitations greater than 0.115366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6329 % Double Excitation Contribution : 77.3671 % ||T1||/||T2|| : 0.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.469497 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.430088 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.272775 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.680706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.095148 Printed all double excitations greater than 0.175917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1437 % Double Excitation Contribution : 97.8563 % ||T1||/||T2|| : 0.1480 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 | | 0.043700 | | 6 5 | 1 2 | 16 | | -0.134362 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.454832 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.237870 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.029283 Printed all double excitations greater than 0.197845 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= 0.714678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479183 13.039231 2 0.659327 17.941211 3 0.717554 19.525638 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= 0.717554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479157 13.038528 2 0.659250 17.939094 3 0.717466 19.523234 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.565748154495168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3455 % Double Excitation Contribution : 32.6545 % ||T1||/||T2|| : 1.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.812954 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.429548 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.205614 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.240200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164129 Printed all double excitations greater than 0.114288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0805 % Double Excitation Contribution : 77.9195 % ||T1||/||T2|| : 0.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.463607 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.436530 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.271061 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.093980 Printed all double excitations greater than 0.176544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1365 % Double Excitation Contribution : 97.8635 % ||T1||/||T2|| : 0.1478 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 | | 0.044364 | | 6 5 | 1 2 | 16 | | -0.133731 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.455500 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.236764 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.029234 Printed all double excitations greater than 0.197852 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479633 13.051475 2 0.660949 17.985328 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479618 13.051080 2 0.660910 17.984264 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.622304272497772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7164 % Double Excitation Contribution : 32.2836 % ||T1||/||T2|| : 1.4483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.815218 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.426930 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204502 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.238264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164580 Printed all double excitations greater than 0.113637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7544 % Double Excitation Contribution : 78.2456 % ||T1||/||T2|| : 0.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.460091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.440316 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.269983 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.093283 Printed all double excitations greater than 0.176913 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480967 13.087771 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480957 13.087518 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.802256385306634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7677 % Double Excitation Contribution : 31.2323 % ||T1||/||T2|| : 1.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.821602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.419437 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.201300 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.165853 Printed all double excitations greater than 0.111772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.729491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4068277865 11.0703472047 2 0.5719889133 15.5646100827 3 0.6278637789 17.0850425202 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.876386047695974 @@ 2 2 -108.711224920892192 @@ 2 3 -108.655350055218577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 0.2679 % / 3.3802 % ||T1||/||T2|| : 5.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.972580 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052606 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038859 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.124093 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6740 % Double Excitation Contribution (+/-): 21.0955 % / 77.2305 % ||T1||/||T2|| : 0.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.028470 | | 2 1 | 1 3 | 5 | | 0.089535 | | 2 1 | 2 3 | 6 | | -0.034919 | | 4 3 | 1 1 | 12 | | 0.028470 | | 6 5 | 1 2 | 16 | | 0.073308 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591659 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.449025 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.025876 Printed all double excitations greater than 0.198319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4359 % Double Excitation Contribution (+/-): 35.3878 % / 55.1763 % ||T1||/||T2|| : 0.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.303366 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.582885 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.512275 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.512025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.061436 Printed all double excitations greater than 0.190330 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= 0.627864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407069 11.076907 2 0.575197 15.651904 3 0.631613 17.187067 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= 0.631613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407073 11.077007 2 0.575083 15.648794 3 0.631480 17.183457 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= 0.631480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407072 11.077003 2 0.575087 15.648903 3 0.631485 17.183585 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.651728671550643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4207 % Double Excitation Contribution (+/-): 0.2662 % / 3.3131 % ||T1||/||T2|| : 5.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.972937 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052274 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038695 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122525 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.075306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6883 % Double Excitation Contribution (+/-): 20.7757 % / 77.5360 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.028559 | | 2 1 | 1 3 | 5 | | 0.090365 | | 2 1 | 2 3 | 6 | | -0.034952 | | 4 3 | 1 1 | 12 | | 0.028559 | | 6 5 | 1 2 | 16 | | 0.073145 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591325 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445538 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.606015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.025987 Printed all double excitations greater than 0.198305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1042 % Double Excitation Contribution (+/-): 35.6554 % / 55.2405 % ||T1||/||T2|| : 0.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.297963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584970 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.515712 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.509191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.060346 Printed all double excitations greater than 0.190679 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407192 11.080254 2 0.576771 15.694750 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407195 11.080336 2 0.576723 15.693426 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.706491040006867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4551 % Double Excitation Contribution (+/-): 0.2655 % / 3.2794 % ||T1||/||T2|| : 5.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973116 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052135 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038643 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.121725 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.074658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6955 % Double Excitation Contribution (+/-): 20.6115 % / 77.6930 % ||T1||/||T2|| : 0.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.028608 | | 2 1 | 1 3 | 5 | | 0.090790 | | 2 1 | 2 3 | 6 | | -0.034986 | | 4 3 | 1 1 | 12 | | 0.028608 | | 6 5 | 1 2 | 16 | | 0.073027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591231 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.443735 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.026042 Printed all double excitations greater than 0.198297 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407567 11.090464 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407568 11.090479 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.875646199889076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5498 % Double Excitation Contribution (+/-): 0.2633 % / 3.1869 % ||T1||/||T2|| : 5.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973608 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051676 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038440 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.119529 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.072894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.805003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4784043383 13.0180442577 2 0.6565514023 17.8656724616 3 0.7146783995 19.4473885167 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.804809495840189 @@ 3 2 -108.626662431855451 @@ 3 3 -108.568535434609132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7267 % Double Excitation Contribution : 33.2733 % ||T1||/||T2|| : 1.4161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.809162 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207552 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.433866 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.163373 Printed all double excitations greater than 0.115366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6329 % Double Excitation Contribution : 77.3671 % ||T1||/||T2|| : 0.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.469497 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.430088 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.680706 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.272775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.095148 Printed all double excitations greater than 0.175917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1437 % Double Excitation Contribution : 97.8563 % ||T1||/||T2|| : 0.1480 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 | | 0.043700 | | 7 5 | 1 2 | 16 | | -0.134362 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.237870 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.454832 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.029283 Printed all double excitations greater than 0.197845 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= 0.714678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479183 13.039231 2 0.659327 17.941211 3 0.717554 19.525638 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= 0.717554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479157 13.038528 2 0.659250 17.939094 3 0.717466 19.523234 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.565748154495168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3455 % Double Excitation Contribution : 32.6545 % ||T1||/||T2|| : 1.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.812954 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205614 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.429548 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.240200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164129 Printed all double excitations greater than 0.114288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0805 % Double Excitation Contribution : 77.9195 % ||T1||/||T2|| : 0.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.463607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.436530 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681169 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.271061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.093980 Printed all double excitations greater than 0.176544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1365 % Double Excitation Contribution : 97.8635 % ||T1||/||T2|| : 0.1478 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 | | 0.044364 | | 7 5 | 1 2 | 16 | | -0.133731 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.236764 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.455500 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.029234 Printed all double excitations greater than 0.197852 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479633 13.051475 2 0.660949 17.985328 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479618 13.051080 2 0.660910 17.984264 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.622304272497772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7164 % Double Excitation Contribution : 32.2836 % ||T1||/||T2|| : 1.4483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.815218 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204502 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.426930 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.238264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164580 Printed all double excitations greater than 0.113637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7544 % Double Excitation Contribution : 78.2456 % ||T1||/||T2|| : 0.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.460091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.440316 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681430 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.269983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.093283 Printed all double excitations greater than 0.176913 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480967 13.087771 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480957 13.087518 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.802256385306634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7677 % Double Excitation Contribution : 31.2323 % ||T1||/||T2|| : 1.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.821602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.201300 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.419437 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.165853 Printed all double excitations greater than 0.111772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.729491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4068277865 11.0703472047 2 0.5719889133 15.5646100827 3 0.6278637789 17.0850425202 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.876386047695974 @@ 3 2 -108.711224920892192 @@ 3 3 -108.655350055218577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 0.2679 % / 3.3802 % ||T1||/||T2|| : 5.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.972580 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.124093 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052606 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038859 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6740 % Double Excitation Contribution (+/-): 21.0955 % / 77.2305 % ||T1||/||T2|| : 0.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.028470 | | 3 1 | 1 3 | 5 | | 0.089535 | | 3 1 | 2 3 | 6 | | -0.034919 | | 4 2 | 1 1 | 7 | | 0.028470 | | 7 5 | 1 2 | 16 | | 0.073308 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591659 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.449025 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.025876 Printed all double excitations greater than 0.198319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4359 % Double Excitation Contribution (+/-): 35.3878 % / 55.1763 % ||T1||/||T2|| : 0.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.303366 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.512275 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.582885 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.512025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.061436 Printed all double excitations greater than 0.190330 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= 0.627864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407069 11.076907 2 0.575197 15.651904 3 0.631613 17.187067 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= 0.631613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407073 11.077007 2 0.575083 15.648794 3 0.631480 17.183457 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= 0.631480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407072 11.077003 2 0.575087 15.648903 3 0.631485 17.183585 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.651728671550643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4207 % Double Excitation Contribution (+/-): 0.2662 % / 3.3131 % ||T1||/||T2|| : 5.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.972937 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122525 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052274 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038695 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.075306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6883 % Double Excitation Contribution (+/-): 20.7757 % / 77.5360 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.028559 | | 3 1 | 1 3 | 5 | | 0.090365 | | 3 1 | 2 3 | 6 | | -0.034952 | | 4 2 | 1 1 | 7 | | 0.028559 | | 7 5 | 1 2 | 16 | | 0.073145 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591325 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445538 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.606015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.025987 Printed all double excitations greater than 0.198305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1042 % Double Excitation Contribution (+/-): 35.6554 % / 55.2405 % ||T1||/||T2|| : 0.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.297963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.515712 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584970 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.509191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.060346 Printed all double excitations greater than 0.190679 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407192 11.080254 2 0.576771 15.694750 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407195 11.080336 2 0.576723 15.693426 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.706491040006867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4551 % Double Excitation Contribution (+/-): 0.2655 % / 3.2794 % ||T1||/||T2|| : 5.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973116 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.121725 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052135 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038643 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.074658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6955 % Double Excitation Contribution (+/-): 20.6115 % / 77.6930 % ||T1||/||T2|| : 0.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.028608 | | 3 1 | 1 3 | 5 | | 0.090790 | | 3 1 | 2 3 | 6 | | -0.034986 | | 4 2 | 1 1 | 7 | | 0.028608 | | 7 5 | 1 2 | 16 | | 0.073027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591231 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.443735 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.026042 Printed all double excitations greater than 0.198297 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407567 11.090464 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407568 11.090479 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.875646199889076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5498 % Double Excitation Contribution (+/-): 0.2633 % / 3.1869 % ||T1||/||T2|| : 5.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973608 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.119529 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051676 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038440 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.072894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037149 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 0.799963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6515697443 17.7301146513 2 0.6540436595 17.7974333082 3 0.7240208548 19.7016096571 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.631644089872054 @@ 4 2 -108.629170174675664 @@ 4 3 -108.559192979317686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1607 % Double Excitation Contribution : 99.8393 % ||T1||/||T2|| : 0.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.035895 | | 8 5 | 1 2 | 9 | | 0.014759 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.277327 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.932086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.008018 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491601 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491601 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491601 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0164 % Double Excitation Contribution : 99.9836 % ||T1||/||T2|| : 0.0128 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 | | 0.005906 | | 3 2 | 1 1 | 4 | | 0.005906 | | 8 5 | 1 2 | 9 | | -0.008612 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.454294 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.511432 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.454294 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.511432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.002560 Printed all double excitations greater than 0.199984 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= 0.724021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654371 17.806340 2 0.655626 17.840482 3 0.726068 19.757322 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= 0.726068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654298 17.804348 2 0.655584 17.839344 3 0.726015 19.755861 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.557199261323163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1628 % Double Excitation Contribution : 99.8372 % ||T1||/||T2|| : 0.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.036051 | | 8 5 | 1 2 | 9 | | 0.014981 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.281021 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.008069 Printed all double excitations greater than 0.199837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491586 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491587 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491586 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0173 % Double Excitation Contribution : 99.9827 % ||T1||/||T2|| : 0.0132 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 | | 0.006404 | | 3 2 | 1 1 | 4 | | 0.006404 | | 8 5 | 1 2 | 9 | | -0.008360 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.457095 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.509909 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.457095 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.509909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.002631 Printed all double excitations greater than 0.199983 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= 0.655584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656747 17.871008 2 0.656992 17.877670 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= 0.656992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656700 17.869707 2 0.656965 17.876918 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.626249159140684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1646 % Double Excitation Contribution : 99.8354 % ||T1||/||T2|| : 0.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.036192 | | 8 5 | 1 2 | 9 | | 0.015163 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.008113 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491571 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491571 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491571 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656710 17.869978 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.626504221620308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1646 % Double Excitation Contribution : 99.8354 % ||T1||/||T2|| : 0.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.036192 | | 8 5 | 1 2 | 9 | | 0.015163 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.008113 Printed all double excitations greater than 0.199835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 0.721542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5812434237 15.8164381226 2 0.6199214787 16.8689215373 3 0.6397841624 17.4094126534 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.701970410427577 @@ 4 2 -108.663292355443772 @@ 4 3 -108.643429671799495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2030 % Double Excitation Contribution (+/-): 0.0531 % / 99.7439 % ||T1||/||T2|| : 0.0451 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 | | 0.030402 | | 2 3 | 2 1 | 7 | | -0.009234 | | 3 2 | 1 1 | 4 | | 0.030402 | | 3 2 | 2 1 | 5 | | -0.009234 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497348 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480884 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497348 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.009011 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1158 % Double Excitation Contribution (+/-): 0.3810 % / 99.5032 % ||T1||/||T2|| : 0.0340 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 | | 0.023297 | | 3 2 | 1 1 | 4 | | -0.023297 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.801653 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249159 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.280036 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249159 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.280036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.006805 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5752 % Double Excitation Contribution (+/-): 0.2637 % / 99.1611 % ||T1||/||T2|| : 0.0761 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 | | -0.050119 | | 2 3 | 2 1 | 7 | | 0.019081 | | 3 2 | 1 1 | 4 | | 0.050119 | | 3 2 | 2 1 | 5 | | -0.019081 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.230100 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.384872 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452194 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.414078 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452194 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.414078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.015168 Printed all double excitations greater than 0.199424 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= 0.639784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582997 15.864154 2 0.622930 16.950775 3 0.641716 17.461973 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= 0.641716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582956 15.863052 2 0.622861 16.948904 3 0.641671 17.460770 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.641542340876825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2042 % Double Excitation Contribution (+/-): 0.0531 % / 99.7427 % ||T1||/||T2|| : 0.0452 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 | | 0.030501 | | 2 3 | 2 1 | 7 | | -0.009232 | | 3 2 | 1 1 | 4 | | 0.030501 | | 3 2 | 2 1 | 5 | | -0.009232 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497339 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480843 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497339 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.009038 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1223 % Double Excitation Contribution (+/-): 0.3805 % / 99.4972 % ||T1||/||T2|| : 0.0350 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 | | 0.023918 | | 3 2 | 1 1 | 4 | | -0.023918 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.796100 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.253953 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283117 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.253953 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.006994 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5824 % Double Excitation Contribution (+/-): 0.2642 % / 99.1535 % ||T1||/||T2|| : 0.0765 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 | | -0.050451 | | 2 3 | 2 1 | 7 | | 0.019147 | | 3 2 | 1 1 | 4 | | 0.050451 | | 3 2 | 2 1 | 5 | | -0.019147 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.229816 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.388591 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.451791 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.412794 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.451791 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.412794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.015263 Printed all double excitations greater than 0.199417 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= 0.622861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583350 15.873755 2 0.623527 16.967032 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= 0.623527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583336 15.873379 2 0.623504 16.966401 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.659710052748267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2046 % Double Excitation Contribution (+/-): 0.0531 % / 99.7423 % ||T1||/||T2|| : 0.0453 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 | | 0.030529 | | 2 3 | 2 1 | 7 | | -0.009235 | | 3 2 | 1 1 | 4 | | 0.030529 | | 3 2 | 2 1 | 5 | | -0.009235 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497343 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480831 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497343 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.009046 Printed all double excitations greater than 0.199795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1239 % Double Excitation Contribution (+/-): 0.3802 % / 99.4960 % ||T1||/||T2|| : 0.0352 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 | | 0.024065 | | 3 2 | 1 1 | 4 | | -0.024065 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.794774 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.255101 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283889 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.255101 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.007039 Printed all double excitations greater than 0.199876 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584160 15.895804 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584143 15.895349 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.699070473061781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2051 % Double Excitation Contribution (+/-): 0.0531 % / 99.7417 % ||T1||/||T2|| : 0.0453 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 | | 0.030575 | | 2 3 | 2 1 | 7 | | -0.009237 | | 3 2 | 1 1 | 4 | | 0.030575 | | 3 2 | 2 1 | 5 | | -0.009237 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497342 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480809 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497342 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.009058 Printed all double excitations greater than 0.199795 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.793356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427733878 9.3273383527 2 0.5325529542 14.4915030501 3 0.7855216869 21.3751324262 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.940440446346926 @@ 5 2 -108.750660879912886 @@ 5 3 -108.497692147305628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690372 | | 7 3 | 1 1 | 22 | | 0.690372 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039855 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039855 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052667 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072886 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052667 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8710 % Double Excitation Contribution : 3.1290 % ||T1||/||T2|| : 5.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 14 | | 0.206312 | | 6 2 | 1 1 | 19 | | 0.659548 | | 7 3 | 1 1 | 22 | | 0.659548 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056149 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050915 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056149 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0961 % Double Excitation Contribution : 8.9039 % ||T1||/||T2|| : 3.1986 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 | | 0.932537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082299 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069654 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104711 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104711 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104769 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062331 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104769 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059679 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.785522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342849 9.329402 2 0.532768 14.497363 3 0.785547 21.375812 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.497667188576443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3239 % Double Excitation Contribution : 3.6761 % ||T1||/||T2|| : 5.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690374 | | 7 3 | 1 1 | 22 | | 0.690374 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039852 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039852 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052652 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072848 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052652 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8710 % Double Excitation Contribution : 3.1290 % ||T1||/||T2|| : 5.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 14 | | 0.206393 | | 6 2 | 1 1 | 19 | | 0.659501 | | 7 3 | 1 1 | 22 | | 0.659501 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056147 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050876 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056147 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1084 % Double Excitation Contribution : 8.8916 % ||T1||/||T2|| : 3.2010 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 | | 0.932576 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082284 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069657 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104654 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104654 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104575 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062304 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104575 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190901 Printed all double excitations greater than 0.059638 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345023 9.388557 2 0.538742 14.659922 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344977 9.387291 2 0.538621 14.656628 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344978 9.387315 2 0.538624 14.656692 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.744590305824914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3679 % Double Excitation Contribution : 3.6321 % ||T1||/||T2|| : 5.1510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690480 | | 7 3 | 1 1 | 22 | | 0.690480 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039798 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039798 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052268 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.071277 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052268 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8782 % Double Excitation Contribution : 3.1218 % ||T1||/||T2|| : 5.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 14 | | 0.209201 | | 6 2 | 1 1 | 19 | | 0.658116 | | 7 3 | 1 1 | 22 | | 0.658116 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.055933 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.049789 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055933 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035337 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346349 9.424629 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346340 9.424392 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.936873775736032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3956 % Double Excitation Contribution : 3.6044 % ||T1||/||T2|| : 5.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690547 | | 7 3 | 1 1 | 22 | | 0.690547 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039754 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039754 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.051999 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070315 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051999 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.717361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2368802444 6.4458393432 2 0.2860304549 7.7832846032 3 0.7058213919 19.2063770776 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046333589717889 @@ 5 2 -108.997183379287151 @@ 5 3 -108.577392442295562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4779 % Double Excitation Contribution (+/-): 0.1333 % / 0.3889 % ||T1||/||T2|| : 13.8031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697181 | | 7 3 | 1 1 | 22 | | 0.697181 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4492 % Double Excitation Contribution (+/-): 0.0884 % / 0.4624 % ||T1||/||T2|| : 13.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.699118 | | 7 3 | 1 1 | 22 | | -0.699118 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2417 % Double Excitation Contribution (+/-): 0.3136 % / 7.4447 % ||T1||/||T2|| : 3.4481 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 | | 0.937676 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169819 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192085 Printed all double excitations greater than 0.055707 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236918 6.446859 2 0.286099 7.785137 3 0.705886 19.208148 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.577327379668063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4779 % Double Excitation Contribution (+/-): 0.1333 % / 0.3889 % ||T1||/||T2|| : 13.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697181 | | 7 3 | 1 1 | 22 | | 0.697181 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4492 % Double Excitation Contribution (+/-): 0.0884 % / 0.4624 % ||T1||/||T2|| : 13.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.699118 | | 7 3 | 1 1 | 22 | | -0.699118 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2803 % Double Excitation Contribution (+/-): 0.3131 % / 7.4066 % ||T1||/||T2|| : 3.4574 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 | | 0.937871 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169290 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192125 Printed all double excitations greater than 0.055569 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238197 6.481660 2 0.288261 7.843975 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238192 6.481524 2 0.288252 7.843735 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.994961858358678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4817 % Double Excitation Contribution (+/-): 0.1327 % / 0.3857 % ||T1||/||T2|| : 13.8538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697099 | | 7 3 | 1 1 | 22 | | 0.697099 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014618 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0875 % / 0.4611 % ||T1||/||T2|| : 13.4635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.699048 | | 7 3 | 1 1 | 22 | | -0.699048 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015108 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014814 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238321 6.485032 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238320 6.485025 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.044893559785393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1326 % / 0.3853 % ||T1||/||T2|| : 13.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697093 | | 7 3 | 1 1 | 22 | | 0.697093 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014603 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014394 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.863285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171434015 8.6299109467 2 0.7740181640 21.0621056459 3 0.8101433169 22.0451210613 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.966070432701954 @@ 6 2 -108.509195670162825 @@ 6 3 -108.473070517258350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6466 % Double Excitation Contribution : 7.3534 % ||T1||/||T2|| : 3.5495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955352 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058706 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175343 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109485 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5057 % Double Excitation Contribution : 50.4943 % ||T1||/||T2|| : 0.9902 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 | 10 | | 0.542917 | | 6 1 | 1 2 | 4 | | 0.406287 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.550076 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.140721 Printed all double excitations greater than 0.142119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4864 % Double Excitation Contribution : 33.5136 % ||T1||/||T2|| : 1.4085 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 | 10 | | -0.767555 | | 6 1 | 1 2 | 4 | | 0.229420 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.286321 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.150392 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.231945 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.367874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.163078 Printed all double excitations greater than 0.115782 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= 0.810143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317306 8.634343 2 0.775225 21.094938 3 0.811037 22.069436 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= 0.811037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317304 8.634280 2 0.775204 21.094387 3 0.811022 22.069040 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.472191497733505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6833 % Double Excitation Contribution : 7.3167 % ||T1||/||T2|| : 3.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955544 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058626 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174819 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109129 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6743 % Double Excitation Contribution : 49.3257 % ||T1||/||T2|| : 1.0136 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 | 10 | | 0.555203 | | 6 1 | 1 2 | 4 | | 0.404022 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.543960 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.366614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.142372 Printed all double excitations greater than 0.140464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6507 % Double Excitation Contribution : 34.3493 % ||T1||/||T2|| : 1.3825 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 | 10 | | -0.759618 | | 6 1 | 1 2 | 4 | | 0.237496 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.295403 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.152182 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.229609 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.162050 Printed all double excitations greater than 0.117217 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317411 8.637206 2 0.775971 21.115242 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317409 8.637152 2 0.775954 21.114796 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.507259342923874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution : 7.2934 % ||T1||/||T2|| : 3.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955667 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058584 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174489 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108887 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4455 % Double Excitation Contribution : 48.5545 % ||T1||/||T2|| : 1.0293 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 | 10 | | 0.563267 | | 6 1 | 1 2 | 4 | | 0.402389 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.539865 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.362461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.143451 Printed all double excitations greater than 0.139362 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318662 8.671222 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318659 8.671150 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.964554933829390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9521 % Double Excitation Contribution : 7.0479 % ||T1||/||T2|| : 3.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.956956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058089 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170981 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106395 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053096 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.817488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667501866 7.2586418168 2 0.7301685768 19.8688976803 3 0.7518037700 20.4576212350 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.016463647515181 @@ 6 2 -108.553045257395624 @@ 6 3 -108.531410064191931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5248 % Double Excitation Contribution (+/-): 0.2743 % / 1.2008 % ||T1||/||T2|| : 8.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984435 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036105 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063716 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033740 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2059 % Double Excitation Contribution (+/-): 13.7558 % / 59.0383 % ||T1||/||T2|| : 0.6113 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 | 10 | | 0.475316 | | 5 2 | 2 1 | 11 | | -0.106513 | | 6 1 | 1 2 | 4 | | 0.148641 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.517870 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.361101 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.535965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.104319 Printed all double excitations greater than 0.170639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2902 % Double Excitation Contribution (+/-): 0.3755 % / 5.3342 % ||T1||/||T2|| : 4.0637 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 | 10 | | 0.904695 | | 5 2 | 2 1 | 11 | | -0.208085 | | 6 1 | 1 2 | 4 | | -0.250658 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145514 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.047824 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.149827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194206 Printed all double excitations greater than 0.047790 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= 0.751804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266970 7.264634 2 0.732199 19.924142 3 0.752498 20.476523 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= 0.752498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266969 7.264601 2 0.732179 19.923613 3 0.752493 20.476389 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.530720354892537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.2732 % / 1.1956 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984462 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036049 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063514 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033637 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4040 % Double Excitation Contribution (+/-): 13.2574 % / 57.3386 % ||T1||/||T2|| : 0.6454 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 | 10 | | 0.498483 | | 5 2 | 2 1 | 11 | | -0.111555 | | 6 1 | 1 2 | 4 | | 0.143081 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.511267 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.354379 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.527408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.108451 Printed all double excitations greater than 0.168043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1587 % Double Excitation Contribution (+/-): 0.4145 % / 5.4268 % ||T1||/||T2|| : 4.0149 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 | 10 | | 0.903180 | | 5 2 | 2 1 | 11 | | -0.207738 | | 6 1 | 1 2 | 4 | | -0.253522 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143990 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.051652 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.154886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267032 7.266313 2 0.732780 19.939955 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267031 7.266286 2 0.732766 19.939567 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.550448215750805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5328 % Double Excitation Contribution (+/-): 0.2729 % / 1.1943 % ||T1||/||T2|| : 8.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984468 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036032 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063463 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033615 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1455 % Double Excitation Contribution (+/-): 13.0879 % / 56.7666 % ||T1||/||T2|| : 0.6569 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 | 10 | | 0.506086 | | 5 2 | 2 1 | 11 | | -0.113213 | | 6 1 | 1 2 | 4 | | 0.141049 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.509117 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.352061 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.524409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.109810 Printed all double excitations greater than 0.167158 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268355 7.302319 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268354 7.302274 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.014860195228039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5706 % Double Excitation Contribution (+/-): 0.2661 % / 1.1633 % ||T1||/||T2|| : 8.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984633 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035663 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062216 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032940 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023912 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.863285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171434015 8.6299109467 2 0.7740181640 21.0621056459 3 0.8101433169 22.0451210613 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.966070432701969 @@ 7 2 -108.509195670162839 @@ 7 3 -108.473070517258350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6466 % Double Excitation Contribution : 7.3534 % ||T1||/||T2|| : 3.5495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955352 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058706 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175343 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109485 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5057 % Double Excitation Contribution : 50.4943 % ||T1||/||T2|| : 0.9902 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 | 11 | | 0.542917 | | 7 1 | 1 2 | 4 | | 0.406287 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.550076 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.140721 Printed all double excitations greater than 0.142119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4864 % Double Excitation Contribution : 33.5136 % ||T1||/||T2|| : 1.4085 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 | 11 | | -0.767555 | | 7 1 | 1 2 | 4 | | 0.229420 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.286321 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.150392 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.367874 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.231945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.163078 Printed all double excitations greater than 0.115782 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= 0.810143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317306 8.634343 2 0.775225 21.094938 3 0.811037 22.069436 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= 0.811037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317304 8.634280 2 0.775204 21.094387 3 0.811022 22.069040 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.472191497733505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6833 % Double Excitation Contribution : 7.3167 % ||T1||/||T2|| : 3.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955544 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058626 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174819 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109129 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6743 % Double Excitation Contribution : 49.3257 % ||T1||/||T2|| : 1.0136 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 | 11 | | 0.555203 | | 7 1 | 1 2 | 4 | | 0.404022 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.543960 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.366614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.142372 Printed all double excitations greater than 0.140464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6507 % Double Excitation Contribution : 34.3493 % ||T1||/||T2|| : 1.3825 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 | 11 | | -0.759618 | | 7 1 | 1 2 | 4 | | 0.237496 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.295403 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.152182 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372829 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.229609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.162050 Printed all double excitations greater than 0.117217 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317411 8.637206 2 0.775971 21.115242 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317409 8.637152 2 0.775954 21.114796 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.507259342923888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution : 7.2934 % ||T1||/||T2|| : 3.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955667 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058584 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174489 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108887 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4455 % Double Excitation Contribution : 48.5545 % ||T1||/||T2|| : 1.0293 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 | 11 | | 0.563267 | | 7 1 | 1 2 | 4 | | 0.402389 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.539865 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.362461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.143451 Printed all double excitations greater than 0.139362 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318662 8.671222 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318659 8.671150 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.964554933829405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9521 % Double Excitation Contribution : 7.0479 % ||T1||/||T2|| : 3.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.956956 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058089 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170981 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106395 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053096 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.817488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667501866 7.2586418168 2 0.7301685768 19.8688976803 3 0.7518037700 20.4576212350 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.016463647515195 @@ 7 2 -108.553045257395624 @@ 7 3 -108.531410064191931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5248 % Double Excitation Contribution (+/-): 0.2743 % / 1.2008 % ||T1||/||T2|| : 8.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984435 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036105 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033740 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063716 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2059 % Double Excitation Contribution (+/-): 13.7558 % / 59.0383 % ||T1||/||T2|| : 0.6113 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 | 11 | | 0.475316 | | 5 3 | 2 1 | 12 | | -0.106513 | | 7 1 | 1 2 | 4 | | 0.148641 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.517870 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.361101 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.535965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.104319 Printed all double excitations greater than 0.170639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2902 % Double Excitation Contribution (+/-): 0.3755 % / 5.3342 % ||T1||/||T2|| : 4.0637 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 | 11 | | 0.904695 | | 5 3 | 2 1 | 12 | | -0.208085 | | 7 1 | 1 2 | 4 | | -0.250658 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.047824 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.149827 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194206 Printed all double excitations greater than 0.047790 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= 0.751804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266970 7.264634 2 0.732199 19.924142 3 0.752498 20.476523 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= 0.752498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266969 7.264601 2 0.732179 19.923613 3 0.752493 20.476389 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.530720354892537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.2732 % / 1.1956 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984462 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036049 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033637 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063514 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4040 % Double Excitation Contribution (+/-): 13.2574 % / 57.3386 % ||T1||/||T2|| : 0.6454 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 | 11 | | 0.498483 | | 5 3 | 2 1 | 12 | | -0.111555 | | 7 1 | 1 2 | 4 | | 0.143081 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.511267 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.354379 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.527408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.108451 Printed all double excitations greater than 0.168043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1587 % Double Excitation Contribution (+/-): 0.4145 % / 5.4268 % ||T1||/||T2|| : 4.0149 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 | 11 | | 0.903180 | | 5 3 | 2 1 | 12 | | -0.207738 | | 7 1 | 1 2 | 4 | | -0.253522 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.051652 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.154886 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267032 7.266313 2 0.732780 19.939955 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267031 7.266286 2 0.732766 19.939567 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.550448215750819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5328 % Double Excitation Contribution (+/-): 0.2729 % / 1.1943 % ||T1||/||T2|| : 8.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984468 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036032 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033615 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063463 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1455 % Double Excitation Contribution (+/-): 13.0879 % / 56.7666 % ||T1||/||T2|| : 0.6569 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 | 11 | | 0.506086 | | 5 3 | 2 1 | 12 | | -0.113213 | | 7 1 | 1 2 | 4 | | 0.141049 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.509117 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.352061 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.524409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.109810 Printed all double excitations greater than 0.167158 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268355 7.302319 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268354 7.302274 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.014860195228039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5706 % Double Excitation Contribution (+/-): 0.2661 % / 1.1633 % ||T1||/||T2|| : 8.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984633 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035663 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032940 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062216 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023912 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 1.006184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3253831474 8.8541258382 2 0.3404342923 9.2636883251 3 0.8945349986 24.3415355365 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.957830686798019 @@ 8 2 -108.942779541892634 @@ 8 3 -108.388678835544795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution : 2.0431 % ||T1||/||T2|| : 6.9243 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 | 7 | | 0.695465 | | 7 2 | 1 1 | 4 | | -0.695465 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007329 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007329 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007627 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007627 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012422 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010687 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012422 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010687 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012671 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007670 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020274 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014320 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017665 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020242 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014312 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016091 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014941 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006028 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012671 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007670 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017665 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020242 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020274 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014320 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014312 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014941 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006028 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016091 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009860 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006231 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009860 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006231 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022162 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007175 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022162 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006411 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013120 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007128 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009413 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013120 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012655 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005775 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008197 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006661 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006149 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012655 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008197 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023011 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007130 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006149 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023011 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006661 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010139 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007175 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022162 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022162 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006411 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007128 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009413 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013120 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013120 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006661 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012655 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005775 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008197 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008197 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006149 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012655 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007130 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023011 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006661 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006149 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023011 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010139 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012671 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010472 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014312 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010064 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016109 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007670 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008914 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007360 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019788 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010717 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006643 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007614 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016394 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007881 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020938 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007670 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010472 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012671 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016394 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010064 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008914 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007360 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020938 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010717 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006643 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007614 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007881 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014312 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019788 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.005717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution : 3.7266 % ||T1||/||T2|| : 5.0828 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 | 7 | | 0.690248 | | 7 2 | 1 1 | 4 | | 0.690248 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.053056 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074672 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.053056 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution : 99.9567 % ||T1||/||T2|| : 0.0208 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 | 7 | | 0.013988 | | 6 3 | 2 1 | 8 | | 0.004478 | | 7 2 | 1 1 | 4 | | -0.013988 | | 7 2 | 2 1 | 5 | | -0.004478 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683821 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.004160 Printed all double excitations greater than 0.199957 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= 0.894535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326541 8.885629 2 0.341731 9.298967 3 0.898915 24.460730 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= 0.898915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326500 8.884511 2 0.341685 9.297711 3 0.898751 24.456246 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= 0.898751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326501 8.884553 2 0.341686 9.297758 3 0.898757 24.456415 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.384457082981854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution : 2.0472 % ||T1||/||T2|| : 6.9172 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 | 7 | | 0.695421 | | 7 2 | 1 1 | 4 | | -0.695421 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007335 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007335 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007646 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007646 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012435 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010701 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012435 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010701 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012664 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007664 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020427 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014460 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017785 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020356 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014302 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016088 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014932 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006030 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012664 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007664 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017785 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020356 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020427 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014460 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014302 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014932 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006030 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016088 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009878 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006244 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009878 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006244 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022153 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007186 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022153 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010269 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006394 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013117 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007127 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009411 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013117 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012657 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005773 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008205 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006663 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006143 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012657 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008205 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023003 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007131 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006143 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023003 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006663 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007186 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022153 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022153 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010269 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006394 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007127 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009411 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013117 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013117 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006663 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012657 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005773 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008205 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008205 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006143 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012657 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007131 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023003 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006663 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006143 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023003 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012664 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010625 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014302 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010005 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016091 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007664 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008824 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007356 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019759 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010707 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006645 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007608 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016522 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007827 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020915 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007664 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010625 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012664 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016522 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010005 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008824 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007356 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020915 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010707 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006645 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007608 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007827 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014302 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019759 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.005723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3007 % Double Excitation Contribution : 3.6993 % ||T1||/||T2|| : 5.1022 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 | 7 | | 0.690315 | | 7 2 | 1 1 | 4 | | 0.690315 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052836 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.073687 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052836 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.073687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0426 % Double Excitation Contribution : 99.9574 % ||T1||/||T2|| : 0.0206 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 | 7 | | 0.013889 | | 6 3 | 2 1 | 8 | | 0.004407 | | 7 2 | 1 1 | 4 | | -0.013889 | | 7 2 | 2 1 | 5 | | -0.004407 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683870 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.004127 Printed all double excitations greater than 0.199957 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330694 8.998641 2 0.346370 9.425203 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330668 8.997920 2 0.346340 9.424395 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.936873679798168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9410 % Double Excitation Contribution : 2.0590 % ||T1||/||T2|| : 6.8970 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 | 7 | | 0.695268 | | 7 2 | 1 1 | 4 | | -0.695268 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.005740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3960 % Double Excitation Contribution : 3.6040 % ||T1||/||T2|| : 5.1718 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 | 7 | | 0.690548 | | 7 2 | 1 1 | 4 | | 0.690548 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052000 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.070296 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052000 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.070296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037968 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330756 9.000326 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.952457941771712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9410 % Double Excitation Contribution : 2.0590 % ||T1||/||T2|| : 6.8970 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 | 7 | | 0.695268 | | 7 2 | 1 1 | 4 | | -0.695268 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.005740 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 0.825245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853229149 7.7640314600 2 0.3150258400 8.5722891693 3 0.7388547654 20.1052608956 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.997890919304282 @@ 8 2 -108.968187994119504 @@ 8 3 -108.544359068797888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0887 % / 0.4627 % ||T1||/||T2|| : 13.4301 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 | 7 | | 0.699140 | | 7 2 | 1 1 | 4 | | 0.699140 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015290 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9310 % Double Excitation Contribution (+/-): 0.1124 % / 0.9567 % ||T1||/||T2|| : 9.6199 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 | 7 | | 0.698687 | | 7 2 | 1 1 | 4 | | -0.698687 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026877 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037722 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026877 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1031 % Double Excitation Contribution (+/-): 0.3972 % / 98.4997 % ||T1||/||T2|| : 0.1056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.053186 | | 8 1 | 1 3 | 3 | | 0.090062 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691525 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.021005 Printed all double excitations greater than 0.198894 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.738855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285897 7.779657 2 0.315795 8.593217 3 0.741197 20.168989 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285883 7.779271 2 0.315778 8.592747 3 0.741136 20.167338 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.542077760205430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4491 % Double Excitation Contribution (+/-): 0.0885 % / 0.4624 % ||T1||/||T2|| : 13.4356 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 | 7 | | 0.699125 | | 7 2 | 1 1 | 4 | | 0.699125 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015261 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9376 % Double Excitation Contribution (+/-): 0.1121 % / 0.9503 % ||T1||/||T2|| : 9.6503 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 | 7 | | 0.698692 | | 7 2 | 1 1 | 4 | | -0.698692 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026782 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037374 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026782 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1098 % Double Excitation Contribution (+/-): 0.3952 % / 98.4950 % ||T1||/||T2|| : 0.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.053423 | | 8 1 | 1 3 | 3 | | 0.090303 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691505 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.021069 Printed all double excitations greater than 0.198887 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288131 7.840450 2 0.318789 8.674677 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288119 7.840107 2 0.318773 8.674262 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.964440559959115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4512 % Double Excitation Contribution (+/-): 0.0876 % / 0.4612 % ||T1||/||T2|| : 13.4616 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 | 7 | | 0.699052 | | 7 2 | 1 1 | 4 | | 0.699052 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9638 % Double Excitation Contribution (+/-): 0.1110 % / 0.9252 % ||T1||/||T2|| : 9.7727 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 | 7 | | 0.698709 | | 7 2 | 1 1 | 4 | | -0.698709 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026437 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036011 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026437 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020359 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288245 7.843558 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288245 7.843544 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.994968889339958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4512 % Double Excitation Contribution (+/-): 0.0876 % / 0.4612 % ||T1||/||T2|| : 13.4616 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 | 7 | | 0.699052 | | 7 2 | 1 1 | 4 | | 0.699052 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014816 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9338493855 Total MP2 energy: -109.2718267513 Total CC2 energy: -109.2789987973 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9191142 | 25.01037 | 201722.257 | 92.55 | | ^1Ag | 2 | 1.0190001 | 27.72840 | 223644.670 | 95.75 | | ^1Ag | 3 | 1.0430388 | 28.38253 | 228920.554 | 92.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8677672 | 23.61315 | 190452.888 | 98.32 | | ^3Ag | 2 | 0.9652595 | 26.26605 | 211849.976 | 98.48 | | ^3Ag | 3 | 0.9959277 | 27.10057 | 218580.863 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 | | ^1B3u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 | | ^1B3u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 | | ^3B3u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 | | ^3B3u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 | | ^1B2u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 | | ^1B2u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 | | ^3B2u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 | | ^3B2u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0591875 | 28.82196 | 232464.774 | 93.14 | | ^1B1g | 2 | 1.0633399 | 28.93495 | 233376.140 | 93.88 | | ^1B1g | 3 | 1.4331747 | 38.99867 | 314545.484 | 6.22 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0411862 | 28.33212 | 228513.950 | 98.49 | | ^3B1g | 2 | 1.0631488 | 28.92975 | 233334.188 | 98.15 | | ^3B1g | 3 | 1.4347408 | 39.04128 | 314889.210 | 19.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3699256 | 10.06619 | 81189.292 | 98.05 | | ^1B1u | 2 | 0.5727842 | 15.58625 | 125711.596 | 97.78 | | ^1B1u | 3 | 0.7883636 | 21.45247 | 173025.816 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2610917 | 7.10467 | 57303.007 | 99.58 | | ^3B1u | 2 | 0.3064235 | 8.33821 | 67252.176 | 99.56 | | ^3B1u | 3 | 0.7250150 | 19.72866 | 159122.402 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 | | ^1B2g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 | | ^1B2g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 | | ^3B2g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 | | ^3B2g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 | | ^1B3g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 | | ^1B3g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 | | ^3B3g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 | | ^3B3g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3476821 | 9.46091 | 76307.397 | 98.47 | | ^1Au | 2 | 0.3699255 | 10.06619 | 81189.271 | 98.05 | | ^1Au | 3 | 1.2112205 | 32.95899 | 265832.164 | 93.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3064234 | 8.33821 | 67252.171 | 99.56 | | ^3Au | 2 | 0.3439743 | 9.36002 | 75493.636 | 99.40 | | ^3Au | 3 | 1.1985628 | 32.61455 | 263054.132 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3598845593 2 ^1Ag -108.2599986926 3 ^1Ag -108.2359599970 1 ^3Ag -108.4112315808 2 ^3Ag -108.3137392732 3 ^3Ag -108.2830710972 1 ^1B3u -108.7612167745 2 ^1B3u -108.2641637359 3 ^1B3u -108.2159914544 1 ^3B3u -108.8619209145 2 ^3B3u -108.2888680889 3 ^3B3u -108.2587449062 1 ^1B2u -108.7612167745 2 ^1B2u -108.2641637359 3 ^1B2u -108.2159914544 1 ^3B2u -108.8619209145 2 ^3B2u -108.2888680889 3 ^3B2u -108.2587449062 1 ^1B1g -108.2198113432 2 ^1B1g -108.2156588543 3 ^1B1g -107.8458241065 1 ^3B1g -108.2378126197 2 ^3B1g -108.2158500028 3 ^3B1g -107.8442579745 1 ^1B1u -108.9090731616 2 ^1B1u -108.7062146147 3 ^1B1u -108.4906351646 1 ^3B1u -109.0179070822 2 ^3B1u -108.9725753331 3 ^3B1u -108.5539837820 1 ^1B2g -108.9556663436 2 ^1B2g -108.4472414997 3 ^1B2g -108.2563752890 1 ^3B2g -109.0040435292 2 ^3B2g -108.4941213214 3 ^3B2g -108.2880052834 1 ^1B3g -108.9556663436 2 ^1B3g -108.4472414997 3 ^1B3g -108.2563752890 1 ^3B3g -109.0040435292 2 ^3B3g -108.4941213214 3 ^3B3g -108.2880052834 1 ^1Au -108.9313167100 2 ^1Au -108.9090732571 3 ^1Au -108.0677783247 1 ^3Au -108.9725753565 2 ^3Au -108.9350244769 3 ^3Au -108.0804359706 Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2789987973 Total CCSD energy: -109.2678452155 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6479919 | 17.63276 | 142217.775 | 0.80 | | ^1Ag | 2 | 0.7181106 | 19.54078 | 157607.064 | 0.00 | | ^1Ag | 3 | 0.7496068 | 20.39784 | 164519.682 | 0.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8448056 | 22.98833 | 185413.405 | 36.44 | | ^3Ag | 2 | 0.8630730 | 23.48541 | 189422.635 | 96.03 | | ^3Ag | 3 | 0.9664098 | 26.29735 | 212102.438 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 | | ^1B3u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 | | ^1B3u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 | | ^3B3u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 | | ^3B3u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 | | ^1B2u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 | | ^1B2u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 | | ^3B2u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 | | ^3B2u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7181111 | 19.54080 | 157607.158 | 0.00 | | ^1B1g | 2 | 0.7496069 | 20.39784 | 164519.700 | 0.24 | | ^1B1g | 3 | 0.7999631 | 21.76810 | 175571.599 | 0.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6483124 | 17.64148 | 142288.127 | 0.28 | | ^3B1g | 2 | 0.7070188 | 19.23896 | 155172.689 | 1.03 | | ^3B1g | 3 | 0.7215421 | 19.63416 | 158360.178 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3537151 | 9.62508 | 77631.498 | 96.64 | | ^1B1u | 2 | 0.5751913 | 15.65175 | 126239.908 | 97.06 | | ^1B1u | 3 | 0.7933563 | 21.58832 | 174121.576 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2382917 | 6.48425 | 52298.989 | 99.51 | | ^3B1u | 2 | 0.2910833 | 7.92078 | 63885.389 | 99.47 | | ^3B1u | 3 | 0.7173605 | 19.52037 | 157442.433 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 | | ^1B2g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 | | ^1B2g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 | | ^3B2g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 | | ^3B2g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 | | ^1B3g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 | | ^1B3g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 | | ^3B3g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 | | ^3B3g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3364686 | 9.15578 | 73846.330 | 97.89 | | ^1Au | 2 | 0.3537151 | 9.62508 | 77631.484 | 96.64 | | ^1Au | 3 | 1.0061843 | 27.37967 | 220831.918 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2910837 | 7.92079 | 63885.485 | 99.47 | | ^3Au | 2 | 0.3255314 | 8.85816 | 71445.873 | 99.08 | | ^3Au | 3 | 0.8252445 | 22.45605 | 181120.231 | 1.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6198533489 2 ^1Ag -108.5497345858 3 ^1Ag -108.5182383809 1 ^3Ag -108.4230395753 2 ^3Ag -108.4047721770 3 ^3Ag -108.3014353927 1 ^1B3u -108.7733518594 2 ^1B3u -108.5221354857 3 ^1B3u -108.4628425736 1 ^3B3u -108.8582286853 2 ^3B3u -108.6066005499 3 ^3B3u -108.5383541803 1 ^1B2u -108.7733518594 2 ^1B2u -108.5221354857 3 ^1B2u -108.4628425736 1 ^3B2u -108.8582286853 2 ^3B2u -108.6066005499 3 ^3B2u -108.5383541803 1 ^1B1g -108.5497341595 2 ^1B1g -108.5182383006 3 ^1B1g -108.4678821411 1 ^3B1g -108.6195328003 2 ^3B1g -108.5608264159 3 ^3B1g -108.5463031470 1 ^1B1u -108.9141300825 2 ^1B1u -108.6926538666 3 ^1B1u -108.4744889352 1 ^3B1u -109.0295534845 2 ^3B1u -108.9767619609 3 ^3B1u -108.5504846989 1 ^1B2g -108.9467482395 2 ^1B2g -108.4623344140 3 ^1B2g -108.4045604257 1 ^3B2g -108.9975828171 2 ^3B2g -108.5039061714 3 ^3B2g -108.4503567465 1 ^1B3g -108.9467482395 2 ^1B3g -108.4623344140 3 ^1B3g -108.4045604257 1 ^3B3g -108.9975828171 2 ^3B3g -108.5039061714 3 ^3B3g -108.4503567465 1 ^1Au -108.9313765777 2 ^1Au -108.9141301442 3 ^1Au -108.2616609516 1 ^3Au -108.9767615269 2 ^3Au -108.9423138642 3 ^3Au -108.4426007136 Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2678452155 Total CC3 energy: -109.2832138342 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5807645 | 15.80341 | 127463.082 | 0.55 | | ^1Ag | 2 | 0.6567118 | 17.87004 | 144131.586 | 0.32 | | ^1Ag | 3 | 0.6569646 | 17.87692 | 144187.064 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7617651 | 20.72868 | 167188.103 | 6.86 | | ^3Ag | 2 | 0.8568697 | 23.31661 | 188061.158 | 95.55 | | ^3Ag | 3 | 0.9609563 | 26.14895 | 210905.524 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 | | ^1B3u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 | | ^1B3u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 | | ^3B3u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 | | ^3B3u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 | | ^1B2u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 | | ^1B2u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 | | ^3B2u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 | | ^3B2u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6567096 | 17.86998 | 144131.099 | 0.16 | | ^1B1g | 2 | 0.6569647 | 17.87692 | 144187.079 | 0.00 | | ^1B1g | 3 | 0.7260146 | 19.75586 | 159341.779 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5841434 | 15.89535 | 128204.648 | 0.21 | | ^3B1g | 2 | 0.6235038 | 16.96640 | 136843.261 | 0.12 | | ^3B1g | 3 | 0.6416715 | 17.46077 | 140830.613 | 0.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3463401 | 9.42439 | 76012.856 | 96.40 | | ^1B1u | 2 | 0.5386235 | 14.65669 | 118214.199 | 96.88 | | ^1B1u | 3 | 0.7855466 | 21.37581 | 172407.559 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2383203 | 6.48502 | 52305.254 | 99.48 | | ^3B1u | 2 | 0.2882520 | 7.84374 | 63263.996 | 99.45 | | ^3B1u | 3 | 0.7058865 | 19.20815 | 154924.168 | 92.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 | | ^1B2g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 | | ^1B2g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 | | ^3B2g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 | | ^3B2g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 | | ^1B3g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 | | ^1B3g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 | | ^3B3g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 | | ^3B3g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3307559 | 9.00033 | 72592.527 | 97.94 | | ^1Au | 2 | 0.3463402 | 9.42440 | 76012.877 | 96.40 | | ^1Au | 3 | 0.8987568 | 24.45642 | 197254.305 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2882449 | 7.84354 | 63262.452 | 99.45 | | ^3Au | 2 | 0.3187733 | 8.67426 | 69962.646 | 98.96 | | ^3Au | 3 | 0.7411361 | 20.16734 | 162660.565 | 1.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7024492967 2 ^1Ag -108.6265020017 3 ^1Ag -108.6262492239 1 ^3Ag -108.5214487817 2 ^3Ag -108.4263441405 3 ^3Ag -108.3222575495 1 ^1B3u -108.8022563853 2 ^1B3u -108.6223042725 3 ^1B3u -108.5657481545 1 ^3B3u -108.8756461999 2 ^3B3u -108.7064910400 3 ^3B3u -108.6517286716 1 ^1B2u -108.8022563853 2 ^1B2u -108.6223042725 3 ^1B2u -108.5657481545 1 ^3B2u -108.8756461999 2 ^3B2u -108.7064910400 3 ^3B2u -108.6517286716 1 ^1B1g -108.6265042216 2 ^1B1g -108.6262491591 3 ^1B1g -108.5571992613 1 ^3B1g -108.6990704731 2 ^3B1g -108.6597100527 3 ^3B1g -108.6415423409 1 ^1B1u -108.9368737757 2 ^1B1u -108.7445903058 3 ^1B1u -108.4976671886 1 ^3B1u -109.0448935598 2 ^3B1u -108.9949618584 3 ^3B1u -108.5773273797 1 ^1B2g -108.9645549338 2 ^1B2g -108.5072593429 3 ^1B2g -108.4721914977 1 ^3B2g -109.0148601952 2 ^3B2g -108.5504482158 3 ^3B2g -108.5307203549 1 ^1B3g -108.9645549338 2 ^1B3g -108.5072593429 3 ^1B3g -108.4721914977 1 ^3B3g -109.0148601952 2 ^3B3g -108.5504482158 3 ^3B3g -108.5307203549 1 ^1Au -108.9524579418 2 ^1Au -108.9368736798 3 ^1Au -108.3844570830 1 ^3Au -108.9949688893 2 ^3Au -108.9644405600 3 ^3Au -108.5420777602 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1717.736 351.300 Date and time (Linux) : Wed Oct 9 08:31:52 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 38 seconds Total wall time used in DALTON: 5 minutes 51 seconds Date and time (Linux) : Wed Oct 9 08:31:52 2019 Host name : nazare014.cluster