************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:08:50 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -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 09:08:50 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.663221801 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 : 0.025 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 09:08:50 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 -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 : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:08:50 2019 Host name : nazare077.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7081 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7057 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.2652969186349878 Iter. 1: Coupled cluster CC2 energy : -109.2650293707202138 Iter. 2: Coupled cluster CC2 energy : -109.2714860326966857 Iter. 3: Coupled cluster CC2 energy : -109.2724400571524654 Iter. 4: Coupled cluster CC2 energy : -109.2724316676717820 Iter. 5: Coupled cluster CC2 energy : -109.2724356621274779 Iter. 6: Coupled cluster CC2 energy : -109.2724362075685605 Iter. 7: Coupled cluster CC2 energy : -109.2724362069268693 CC2 energy converged to within 0.10D-07 is -109.272436206927 Final 2-norm of the CC vector function: 4.06927071D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total MP2 energy: -109.2652969186 Total CC2 energy: -109.2724362069 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.576 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9195048589 25.0209999998 2 1.0189741775 27.7276978443 3 1.0431045853 28.3843196419 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.352931347978071 @@ 1 2 -108.253462029416482 @@ 1 3 -108.229331621622364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5481 % Double Excitation Contribution : 7.4519 % ||T1||/||T2|| : 3.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.940867 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.064393 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.134611 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.134610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7477 % Double Excitation Contribution : 4.2523 % ||T1||/||T2|| : 4.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.903380 | | 2 2 | 1 1 | 11 | | 0.234779 | | 3 3 | 1 1 | 13 | | 0.234779 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.051235 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091893 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8499 % Double Excitation Contribution : 7.1501 % ||T1||/||T2|| : 3.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.268016 | | 1 1 | 2 2 | 7 | | 0.815111 | | 2 2 | 1 1 | 11 | | -0.302971 | | 3 3 | 1 1 | 13 | | -0.302971 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054657 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054637 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.075838 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.095536 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.095537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192717 Printed all double excitations greater than 0.053479 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8679906807 23.6192279038 2 0.9651168258 26.2621647543 3 0.9959981106 27.1024872608 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.404445526206260 @@ 1 2 -108.307319381128394 @@ 1 3 -108.276438096294655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3270 % Double Excitation Contribution (+/-): 0.5313 % / 1.1417 % ||T1||/||T2|| : 7.6664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.221474 | | 5 5 | 1 1 | 15 | | 0.931020 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.038616 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.052289 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.038616 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.052289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4772 % Double Excitation Contribution (+/-): 0.6234 % / 0.8993 % ||T1||/||T2|| : 8.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.545196 | | 1 1 | 2 2 | 7 | | 0.651384 | | 2 2 | 1 1 | 11 | | 0.324241 | | 3 3 | 1 1 | 13 | | 0.324241 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.027874 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027670 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033031 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027670 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8501 % Double Excitation Contribution (+/-): 0.7751 % / 1.3748 % ||T1||/||T2|| : 6.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.800110 | | 1 1 | 2 2 | 7 | | -0.525274 | | 5 5 | 1 1 | 15 | | 0.229701 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030650 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030650 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036702 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.044236 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036702 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.044236 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041043 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5185919986 14.1116061210 2 1.0148445488 27.6153249303 3 1.0628062070 28.9204280406 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.753844208366559 @@ 2 2 -108.257591658143824 @@ 2 3 -108.209629999883049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7465 % Double Excitation Contribution : 8.2535 % ||T1||/||T2|| : 3.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.950376 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.172053 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.137932 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.069599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191569 Printed all double excitations greater than 0.057458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4680 % Double Excitation Contribution : 6.5320 % ||T1||/||T2|| : 3.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.963913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.073274 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079762 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.069329 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087814 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.092242 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193358 Printed all double excitations greater than 0.051116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0966 % Double Excitation Contribution : 1.9034 % ||T1||/||T2|| : 7.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.977821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.029615 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048754 | | 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030007 | | 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.028135 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.034852 | | 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.030413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4175546267 11.3622393755 2 0.9900901228 26.9417227330 3 1.0200807578 27.7578094249 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.854881580237318 @@ 2 2 -108.282346084163208 @@ 2 3 -108.252355449156553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3134 % Double Excitation Contribution (+/-): 0.4351 % / 1.2515 % ||T1||/||T2|| : 7.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.983099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045954 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.045877 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.061635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1366 % Double Excitation Contribution (+/-): 0.5819 % / 1.2816 % ||T1||/||T2|| : 7.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.398303 | | 1 2 | 2 1 | 6 | | -0.225360 | | 2 1 | 1 2 | 3 | | -0.871631 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.036624 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.028974 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.027485 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028608 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.041484 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.032566 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.035170 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.034025 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040328 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.2075 % / 0.6219 % ||T1||/||T2|| : 10.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.895757 | | 2 1 | 1 2 | 3 | | -0.421755 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.019516 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.020251 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.018847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5185919986 14.1116061210 2 1.0148445488 27.6153249303 3 1.0628062070 28.9204280406 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.753844208366559 @@ 3 2 -108.257591658143795 @@ 3 3 -108.209629999883049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7465 % Double Excitation Contribution : 8.2535 % ||T1||/||T2|| : 3.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.950376 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.069599 | | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137932 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.172053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191569 Printed all double excitations greater than 0.057458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4680 % Double Excitation Contribution : 6.5320 % ||T1||/||T2|| : 3.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.963913 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087814 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.069329 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079762 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.073274 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092102 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193358 Printed all double excitations greater than 0.051116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0966 % Double Excitation Contribution : 1.9034 % ||T1||/||T2|| : 7.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.977821 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.029615 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048754 | | 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030007 | | 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.028135 | | 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.030413 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.034852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027592 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4175546267 11.3622393755 2 0.9900901228 26.9417227330 3 1.0200807578 27.7578094249 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.854881580237318 @@ 3 2 -108.282346084163208 @@ 3 3 -108.252355449156553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3134 % Double Excitation Contribution (+/-): 0.4351 % / 1.2515 % ||T1||/||T2|| : 7.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.983099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.061635 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045954 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1366 % Double Excitation Contribution (+/-): 0.5819 % / 1.2816 % ||T1||/||T2|| : 7.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.398303 | | 1 3 | 2 1 | 7 | | -0.225360 | | 3 1 | 1 2 | 3 | | -0.871631 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.036624 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.028974 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.034025 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.035170 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.041484 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028608 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039511 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040328 | | 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.027485 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.032566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.2075 % / 0.6219 % ||T1||/||T2|| : 10.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.895757 | | 3 1 | 1 2 | 3 | | -0.421755 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.020251 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.019516 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.018847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.603 Start vector guessed from diagonal ... selected element no.669 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0590971669 28.8194999234 2 1.0631985398 28.9311039569 3 1.4331630880 38.9983514228 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.213339040055203 @@ 4 2 -108.209237667167017 @@ 4 3 -107.839273118936845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1432 % Double Excitation Contribution : 6.8568 % ||T1||/||T2|| : 3.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.681884 | | 3 2 | 1 1 | 3 | | 0.681844 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059103 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080313 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.070235 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.092922 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.092927 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.080317 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.059108 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.070240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.193021 Printed all double excitations greater than 0.052371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8817 % Double Excitation Contribution : 6.1183 % ||T1||/||T2|| : 3.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.684660 | | 3 2 | 1 1 | 3 | | 0.684626 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059490 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.081097 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.063323 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.081096 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.081101 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.081101 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.059493 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.063327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2250 % Double Excitation Contribution : 93.7750 % ||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 | 5 | | -0.109294 | | 2 3 | 2 1 | 6 | | -0.138485 | | 3 2 | 1 1 | 3 | | -0.109288 | | 3 2 | 2 1 | 4 | | -0.138475 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.445673 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.519146 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.519181 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.445710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.049900 Printed all double excitations greater than 0.193675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 1.0410901379 28.3295037390 2 1.0631140747 28.9288055446 3 1.4347314730 39.0410293496 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.231346069047220 @@ 4 2 -108.209322132265612 @@ 4 3 -107.837704733940697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4888 % Double Excitation Contribution (+/-): 0.1967 % / 1.3145 % ||T1||/||T2|| : 8.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.701288 | | 3 2 | 1 1 | 3 | | 0.701310 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.026217 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.032903 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031856 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.039029 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.039028 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.032902 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.026215 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1537 % Double Excitation Contribution (+/-): 0.2092 % / 1.6370 % ||T1||/||T2|| : 7.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.700058 | | 3 2 | 1 1 | 3 | | 0.700037 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.034944 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.036143 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.047958 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.047959 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.034945 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.036142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0908 % Double Excitation Contribution (+/-): 0.0368 % / 80.8724 % ||T1||/||T2|| : 0.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.191383 | | 2 3 | 2 1 | 6 | | -0.242449 | | 3 2 | 1 1 | 3 | | 0.191465 | | 3 2 | 2 1 | 4 | | 0.242570 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.370396 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.516595 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.516349 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.370188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.087386 Printed all double excitations greater than 0.179899 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699118354 10.0658130781 2 0.5728018559 15.5867313772 3 0.7883442578 21.4519384878 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.902524371480325 @@ 5 2 -108.699634351020507 @@ 5 3 -108.484091949162078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0554 % Double Excitation Contribution : 1.9446 % ||T1||/||T2|| : 7.1011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.696357 | | 7 3 | 1 1 | 16 | | 0.696357 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033997 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031126 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031126 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033997 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033946 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.033310 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033946 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7863 % Double Excitation Contribution : 2.2137 % ||T1||/||T2|| : 6.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.227332 | | 5 1 | 2 2 | 8 | | 0.217098 | | 6 2 | 1 1 | 13 | | 0.654582 | | 7 3 | 1 1 | 16 | | 0.654582 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.033114 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030955 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030955 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033114 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036106 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1237 % Double Excitation Contribution : 4.8763 % ||T1||/||T2|| : 4.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.950350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.061172 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068333 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.097315 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.097315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044165 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2610902609 7.1046274024 2 0.3063799832 8.3370234377 3 0.7249088901 19.7257743249 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.011345946043704 @@ 5 2 -108.966056223705877 @@ 5 3 -108.547527316855934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5819 % Double Excitation Contribution (+/-): 0.1388 % / 0.2793 % ||T1||/||T2|| : 15.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697032 | | 7 3 | 1 1 | 16 | | 0.697032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004180 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002716 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002716 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003482 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003482 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004180 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006753 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005641 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006753 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005641 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003503 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005090 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002745 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003261 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002710 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005212 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006859 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003552 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012207 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004982 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010607 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003080 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.002973 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004843 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002641 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003223 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003503 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002710 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003552 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006842 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010607 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010352 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005090 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012207 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004982 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002745 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003261 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005212 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006859 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011209 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002706 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002973 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003080 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003304 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005002 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003304 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004843 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002641 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003223 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005002 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003130 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003816 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005067 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004871 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004871 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009141 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003393 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009141 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004220 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003418 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002713 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002793 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003147 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004998 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006475 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002981 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003834 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003349 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003922 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009104 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002592 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003906 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008364 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009104 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002981 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003192 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008092 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003688 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003130 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003816 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005067 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009141 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004871 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009141 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003393 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004220 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003418 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002713 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004871 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002793 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003147 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003834 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004998 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006475 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009104 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002981 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003906 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008364 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003349 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003922 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002592 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009104 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002981 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008092 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003192 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003688 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002710 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002710 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006842 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.002706 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010352 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.002586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5589 % Double Excitation Contribution (+/-): 0.1089 % / 0.3322 % ||T1||/||T2|| : 15.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.699110 | | 7 3 | 1 1 | 16 | | -0.699110 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003790 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002760 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002760 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003621 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003621 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003790 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006628 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005878 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006628 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005878 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003580 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012132 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002898 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002717 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003405 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002996 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005419 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006888 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003463 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012409 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005070 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007392 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013177 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003056 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004570 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002871 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003290 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003580 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002996 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003463 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010296 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007392 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006113 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012132 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012409 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.005070 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003200 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002898 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002717 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003405 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005419 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006888 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013177 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003200 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003056 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003163 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003200 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003299 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004867 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003299 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004570 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002871 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003290 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004867 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003162 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003874 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005125 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004658 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009174 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003515 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003371 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004440 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003562 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002695 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002741 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003093 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005017 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006599 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002824 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003991 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003391 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003277 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004299 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003870 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008817 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005205 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003944 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009366 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002880 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003038 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003285 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003973 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003647 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002904 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003162 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003874 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005125 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003371 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004658 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009174 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003515 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004440 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003562 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002695 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002741 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.003093 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003991 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005205 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.005017 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006599 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003391 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008817 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003038 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003973 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002904 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003944 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009366 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.002880 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003277 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004299 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002824 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003870 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003285 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003647 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004635 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004765 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004444 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004773 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004635 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004765 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.010296 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003200 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006113 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004444 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.002656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.4662 % / 0.9690 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.975411 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046953 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046953 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.034999 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.034999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023960 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234317054 8.8010244019 2 0.8316405433 22.6300903496 3 1.0235399206 27.8519380334 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.949004501506124 @@ 6 2 -108.440795663579806 @@ 6 3 -108.248896286338493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4175 % Double Excitation Contribution : 4.5825 % ||T1||/||T2|| : 4.5631 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 | | 0.969609 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120489 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4021 % Double Excitation Contribution : 2.5979 % ||T1||/||T2|| : 6.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.968814 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.043368 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040303 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.036817 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.048551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3270 % Double Excitation Contribution : 11.6730 % ||T1||/||T2|| : 2.7508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.903056 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234093 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.142800 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.187965 Printed all double excitations greater than 0.068332 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750163985 7.4835768827 2 0.7846377552 21.3510794210 3 0.9918334136 26.9891600889 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.997419808460336 @@ 6 2 -108.487798451776385 @@ 6 3 -108.280602793357914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.3549 % / 0.8047 % ||T1||/||T2|| : 9.2325 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 | | 0.986386 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035939 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047600 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.1464 % / 0.4783 % ||T1||/||T2|| : 12.6120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.946422 | | 5 2 | 2 1 | 8 | | -0.206389 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.016701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3404 % Double Excitation Contribution (+/-): 0.2382 % / 1.4214 % ||T1||/||T2|| : 7.6977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.226117 | | 6 1 | 1 1 | 1 | | 0.935634 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063310 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.044425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025765 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234317054 8.8010244019 2 0.8316405433 22.6300903496 3 1.0235399206 27.8519380334 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.949004501506124 @@ 7 2 -108.440795663579806 @@ 7 3 -108.248896286338507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4175 % Double Excitation Contribution : 4.5825 % ||T1||/||T2|| : 4.5631 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 | | 0.969609 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097680 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4021 % Double Excitation Contribution : 2.5979 % ||T1||/||T2|| : 6.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.968814 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.036817 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.043368 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040303 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.048551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3270 % Double Excitation Contribution : 11.6730 % ||T1||/||T2|| : 2.7508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.903056 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.142800 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234093 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.187965 Printed all double excitations greater than 0.068332 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750163985 7.4835768827 2 0.7846377552 21.3510794210 3 0.9918334136 26.9891600889 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.997419808460336 @@ 7 2 -108.487798451776385 @@ 7 3 -108.280602793357914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.3549 % / 0.8047 % ||T1||/||T2|| : 9.2325 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 | | 0.986386 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035857 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047600 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.1464 % / 0.4783 % ||T1||/||T2|| : 12.6120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.946422 | | 5 3 | 2 1 | 9 | | -0.206389 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.016701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3404 % Double Excitation Contribution (+/-): 0.2382 % / 1.4214 % ||T1||/||T2|| : 7.6977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.226117 | | 7 1 | 1 1 | 1 | | 0.935634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063310 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.044425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025765 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3476102893 9.4589571371 2 0.3699113839 10.0658007917 3 1.2111540466 32.9571781005 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.924825917641442 @@ 8 2 -108.902524822999283 @@ 8 3 -108.061282160289750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution : 1.5316 % ||T1||/||T2|| : 8.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.696881 | | 7 2 | 1 1 | 3 | | 0.696884 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007540 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007541 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005450 | | 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005451 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007230 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007230 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013180 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011874 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013180 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011874 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009591 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020607 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017171 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018603 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020945 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009618 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013884 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.006233 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.013332 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006843 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006843 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013884 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.006233 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009589 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018601 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020946 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020609 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017171 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009620 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.013333 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009771 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006643 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009771 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006643 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006429 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007930 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.010598 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019188 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005733 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010057 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019187 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009308 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005567 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010058 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005653 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006806 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006069 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005802 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010404 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010404 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006806 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.018728 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.018728 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006069 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007501 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005802 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006429 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007931 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.010598 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005733 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010058 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010057 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019188 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019188 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009304 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005567 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005653 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006805 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006069 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005802 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010404 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010404 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006805 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.018727 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006069 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005802 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.018727 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007501 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007155 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.005956 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016876 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009619 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014009 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.009379 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.005777 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006708 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009590 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010585 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.006884 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016324 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006811 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.004981 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005598 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009590 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007156 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009619 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006811 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.006883 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010585 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.005958 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014009 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.005777 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006707 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.004981 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016876 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016325 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005598 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.009380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.004950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0554 % Double Excitation Contribution : 1.9446 % ||T1||/||T2|| : 7.1011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696347 | | 7 2 | 1 1 | 3 | | 0.696367 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033951 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.033308 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033952 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.033304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9591 % Double Excitation Contribution : 6.0409 % ||T1||/||T2|| : 3.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.681589 | | 7 2 | 2 1 | 4 | | 0.681686 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.073366 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.087165 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.087173 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.073359 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.050662 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.060274 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.060271 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.050659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049157 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3063799415 8.3370223036 2 0.3440086699 9.3609520891 3 1.1984974912 32.6127757069 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.966056265383287 @@ 8 2 -108.928427536994192 @@ 8 3 -108.073938715755872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5590 % Double Excitation Contribution (+/-): 0.1089 % / 0.3322 % ||T1||/||T2|| : 15.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699104 | | 7 2 | 1 1 | 3 | | 0.699117 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003790 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003789 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002760 | | 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002760 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003621 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003620 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006628 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005878 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006627 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005878 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002997 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.009112 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007858 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010690 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009345 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004994 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002913 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006793 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003306 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003200 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004994 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002913 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002998 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010295 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010691 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006113 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009345 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.009112 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007858 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006794 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004867 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003299 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004867 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003299 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003162 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003874 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005124 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009174 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003371 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003515 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004440 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003562 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002695 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004658 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002741 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003093 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005017 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006599 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003038 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003974 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002904 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003991 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005205 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003391 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003276 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004297 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004445 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003944 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009366 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.002880 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008817 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002824 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003285 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003647 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003870 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003163 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003874 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005125 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004658 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003371 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003515 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009175 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004436 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003562 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002695 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002741 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003093 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003991 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005016 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006599 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003391 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002824 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003870 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005204 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003944 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009366 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.002880 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003277 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004299 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008818 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003038 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002904 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003974 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004444 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003286 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003647 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003462 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002897 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008321 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003579 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004773 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005419 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006887 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004570 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002872 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003291 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004635 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004765 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003782 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003720 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | 0.002717 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003405 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006243 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003342 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003580 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002794 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004634 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004764 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003463 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004772 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010296 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006114 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003342 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003783 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | 0.002717 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003405 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003720 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002897 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005418 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006887 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002871 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003290 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008320 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003200 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006243 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002794 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.002656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3978 % Double Excitation Contribution (+/-): 0.1344 % / 0.4678 % ||T1||/||T2|| : 12.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700109 | | 7 2 | 1 1 | 3 | | -0.700085 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016606 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.016589 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016605 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.016589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.2352 % / 1.2274 % ||T1||/||T2|| : 8.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.695850 | | 7 2 | 2 1 | 4 | | 0.695848 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.031304 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.038211 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.038213 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.031303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024187 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2724362069268693 Iter. 1: Coupled cluster CCSD energy : -109.2475035171663080 Iter. 2: Coupled cluster CCSD energy : -109.2578920881818902 Iter. 3: Coupled cluster CCSD energy : -109.2606999869040294 Iter. 4: Coupled cluster CCSD energy : -109.2616692447357849 Iter. 5: Coupled cluster CCSD energy : -109.2618025642251069 Iter. 6: Coupled cluster CCSD energy : -109.2618170964869648 Iter. 7: Coupled cluster CCSD energy : -109.2618211912389370 Iter. 8: Coupled cluster CCSD energy : -109.2618210109625778 Iter. 9: Coupled cluster CCSD energy : -109.2618209780541889 Iter. 10: Coupled cluster CCSD energy : -109.2618209326797540 Iter. 11: Coupled cluster CCSD energy : -109.2618209501991657 Iter. 12: Coupled cluster CCSD energy : -109.2618209520409351 CCSD energy converged to within 0.10D-07 is -109.261820952041 Final 2-norm of the CC vector function: 5.66990508D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2724362069 Total CCSD energy: -109.2618209520 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6470652461 17.6075410204 2 0.7676273638 20.8882031277 3 0.8243035191 22.4304397652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.614755705944376 @@ 1 2 -108.494193588193781 @@ 1 3 -108.437517432893117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7949 % Double Excitation Contribution : 99.2051 % ||T1||/||T2|| : 0.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.018514 | | 2 2 | 1 1 | 11 | | 0.050615 | | 2 2 | 2 1 | 12 | | -0.020664 | | 3 3 | 1 1 | 13 | | 0.050614 | | 3 3 | 2 1 | 14 | | -0.020663 | | 5 5 | 1 1 | 15 | | -0.039212 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379156 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379153 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.780884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.017831 Printed all double excitations greater than 0.199204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7784 % Double Excitation Contribution : 97.2216 % ||T1||/||T2|| : 0.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.082922 | | 5 5 | 1 1 | 15 | | -0.137732 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.240232 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.240193 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.628995 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.628896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.033337 Printed all double excitations greater than 0.197202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7244 % Double Excitation Contribution : 98.2756 % ||T1||/||T2|| : 0.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.030681 | | 2 2 | 1 1 | 11 | | 0.065353 | | 3 3 | 1 1 | 13 | | 0.065421 | | 5 5 | 1 1 | 15 | | -0.079899 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285678 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.263001 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285855 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.552842 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.271281 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.552897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.026263 Printed all double excitations greater than 0.198268 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8438897524 22.9634082822 2 0.8630923822 23.4859384218 3 0.9661751309 26.2909627021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.417931199685924 @@ 1 2 -108.398728569801406 @@ 1 3 -108.295645821103022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1916 % Double Excitation Contribution (+/-): 61.3239 % / 3.4845 % ||T1||/||T2|| : 0.7369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.122876 | | 2 2 | 1 1 | 11 | | -0.327378 | | 3 3 | 1 1 | 13 | | -0.327378 | | 5 5 | 1 1 | 15 | | -0.328258 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.766162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.118645 Printed all double excitations greater than 0.161007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1328 % Double Excitation Contribution (+/-): 1.4778 % / 2.3894 % ||T1||/||T2|| : 4.9858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.269891 | | 5 5 | 1 1 | 15 | | 0.913194 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.055602 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.055602 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.106014 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.064734 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.064734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.4868 % / 1.2933 % ||T1||/||T2|| : 7.4281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.613596 | | 1 1 | 2 2 | 7 | | 0.592005 | | 2 2 | 1 1 | 11 | | 0.312702 | | 3 3 | 1 1 | 13 | | 0.312702 | | 5 5 | 2 1 | 16 | | 0.217302 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030676 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030676 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.037675 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034192 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.029534 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034192 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.029534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948956695 13.4667962059 2 0.7448656961 20.2688266402 3 0.8039757482 21.8772929786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.766925282565964 @@ 2 2 -108.516955255985252 @@ 2 3 -108.457845203885242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1407 % Double Excitation Contribution : 19.8593 % ||T1||/||T2|| : 2.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.887579 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327743 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161918 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.163353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.179043 Printed all double excitations greater than 0.089128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2893 % Double Excitation Contribution : 87.7107 % ||T1||/||T2|| : 0.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.070370 | | 6 5 | 1 1 | 11 | | 0.339829 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.551516 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.219103 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.070112 Printed all double excitations greater than 0.187308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0636 % Double Excitation Contribution : 97.9364 % ||T1||/||T2|| : 0.1452 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 | 6 | | 0.043301 | | 2 1 | 1 2 | 3 | | 0.068534 | | 6 5 | 1 1 | 11 | | -0.112652 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.454212 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.211317 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.028731 Printed all double excitations greater than 0.197926 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4100006192 11.1566843758 2 0.6602062702 17.9651264770 3 0.7284595275 19.8223920835 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851820332825582 @@ 2 2 -108.601614681814496 @@ 2 3 -108.533361424566593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6278 % Double Excitation Contribution (+/-): 0.2232 % / 2.1490 % ||T1||/||T2|| : 6.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047641 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.033960 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091176 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0356 % Double Excitation Contribution (+/-): 16.6342 % / 81.3302 % ||T1||/||T2|| : 0.1442 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 | 7 | | -0.031435 | | 2 1 | 1 2 | 3 | | 0.114806 | | 2 1 | 2 2 | 4 | | -0.039139 | | 4 3 | 1 1 | 10 | | 0.031435 | | 6 5 | 1 1 | 11 | | 0.052606 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.587583 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.397016 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.646002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.028535 Printed all double excitations greater than 0.197954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5635 % Double Excitation Contribution (+/-): 38.6314 % / 56.8052 % ||T1||/||T2|| : 0.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.208962 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.605959 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.562774 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.465297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.042725 Printed all double excitations greater than 0.195383 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948956695 13.4667962059 2 0.7448656961 20.2688266402 3 0.8039757482 21.8772929786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.766925282565964 @@ 3 2 -108.516955255985252 @@ 3 3 -108.457845203885228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1407 % Double Excitation Contribution : 19.8593 % ||T1||/||T2|| : 2.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.887579 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161918 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327743 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.163353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.179043 Printed all double excitations greater than 0.089128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2893 % Double Excitation Contribution : 87.7107 % ||T1||/||T2|| : 0.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.070370 | | 7 5 | 1 1 | 11 | | 0.339829 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.551516 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679459 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.219103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.070112 Printed all double excitations greater than 0.187308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0636 % Double Excitation Contribution : 97.9364 % ||T1||/||T2|| : 0.1452 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 | 7 | | 0.043301 | | 3 1 | 1 2 | 3 | | 0.068534 | | 7 5 | 1 1 | 11 | | -0.112652 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.211317 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.454212 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.028731 Printed all double excitations greater than 0.197926 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4100006192 11.1566843758 2 0.6602062702 17.9651264770 3 0.7284595275 19.8223920835 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851820332825582 @@ 3 2 -108.601614681814510 @@ 3 3 -108.533361424566593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6278 % Double Excitation Contribution (+/-): 0.2232 % / 2.1490 % ||T1||/||T2|| : 6.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091176 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047641 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.033960 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0356 % Double Excitation Contribution (+/-): 16.6342 % / 81.3302 % ||T1||/||T2|| : 0.1442 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 | 8 | | 0.031435 | | 3 1 | 1 2 | 3 | | 0.114806 | | 3 1 | 2 2 | 4 | | -0.039139 | | 4 2 | 1 1 | 5 | | 0.031435 | | 7 5 | 1 1 | 11 | | 0.052606 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.587583 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.397016 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.646002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.028535 Printed all double excitations greater than 0.197954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5635 % Double Excitation Contribution (+/-): 38.6314 % / 56.8052 % ||T1||/||T2|| : 0.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.208962 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.562774 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.605959 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.465297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.042725 Printed all double excitations greater than 0.195383 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7171244933 19.5139501123 2 0.7485373871 20.3687384361 3 0.7989853817 21.7414981991 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.544696458787740 @@ 4 2 -108.513283564934127 @@ 4 3 -108.462835570357527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5140 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491153 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491150 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491155 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491154 | +=============================================================================+ 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 : 20.3687 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 2 | 2 | | -0.042583 | | 8 5 | 1 1 | 7 | | 0.020150 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.344887 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.917632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.009801 Printed all double excitations greater than 0.199760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2977 % Double Excitation Contribution : 99.7023 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.036577 | | 2 3 | 2 1 | 6 | | 0.012083 | | 3 2 | 1 1 | 3 | | -0.036577 | | 3 2 | 2 1 | 4 | | 0.012083 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.427064 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.546148 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.546148 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.427064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.010912 Printed all double excitations greater than 0.199702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6473357524 17.6149018707 2 0.7061010720 19.2139875621 3 0.7204894249 19.6055145596 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.614485199668465 @@ 4 2 -108.555719880009164 @@ 4 3 -108.541331527162185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2739 % Double Excitation Contribution (+/-): 0.0540 % / 99.6721 % ||T1||/||T2|| : 0.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.035560 | | 3 2 | 1 1 | 3 | | 0.035560 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.477816 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498896 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498896 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.477816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.010468 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0247 % Double Excitation Contribution (+/-): 0.1426 % / 98.8327 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.068082 | | 2 3 | 2 1 | 6 | | 0.022103 | | 3 2 | 1 1 | 3 | | 0.068082 | | 3 2 | 2 1 | 4 | | -0.022103 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.461298 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.509734 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.509734 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.461298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.020246 Printed all double excitations greater than 0.198973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution (+/-): 0.5850 % / 99.3565 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.015635 | | 2 3 | 2 1 | 6 | | 0.006935 | | 3 2 | 1 1 | 3 | | 0.015635 | | 3 2 | 2 1 | 4 | | -0.006935 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.346154 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.904970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3537233706 9.6253025408 2 0.5751570576 15.6508196760 3 0.7931941782 21.5839115348 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.908097581465597 @@ 5 2 -108.686663894421486 @@ 5 3 -108.468626773887905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6329 % Double Excitation Contribution : 3.3671 % ||T1||/||T2|| : 5.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690838 | | 7 3 | 1 1 | 16 | | 0.690838 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039620 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039738 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039738 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039620 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.060054 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.048089 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060054 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.048089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0522 % Double Excitation Contribution : 2.9478 % ||T1||/||T2|| : 5.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.240049 | | 5 1 | 2 2 | 8 | | 0.232132 | | 6 2 | 1 1 | 13 | | 0.645774 | | 7 3 | 1 1 | 16 | | 0.645774 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.040869 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052093 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040869 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5313 % Double Excitation Contribution : 6.4687 % ||T1||/||T2|| : 3.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.937370 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076508 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066546 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090260 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090260 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069859 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.053680 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069859 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.053680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193423 Printed all double excitations greater than 0.050867 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383716728 6.4864231738 2 0.2911145772 7.9216306091 3 0.7171009633 19.5133098298 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.023449279225204 @@ 5 2 -108.970706374850266 @@ 5 3 -108.544719988736546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5084 % Double Excitation Contribution (+/-): 0.1350 % / 0.3566 % ||T1||/||T2|| : 14.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696534 | | 7 3 | 1 1 | 16 | | 0.696534 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004745 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002920 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002920 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003709 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003709 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004745 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006928 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005689 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006928 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005689 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003322 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003381 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002872 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003312 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005882 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008097 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003482 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002944 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008663 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006771 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005603 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003461 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003653 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003322 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003482 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002944 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006786 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006771 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010173 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008663 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003381 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002872 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003312 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005882 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008097 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011024 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003543 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005550 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003543 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005603 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003461 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003653 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005550 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003517 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004443 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.006019 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003447 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006608 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003289 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006608 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010935 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004076 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010935 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005230 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003437 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003879 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002856 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004682 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003542 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002948 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004414 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006201 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003334 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003812 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003753 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004705 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003213 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011240 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002929 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013438 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003091 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003959 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003018 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011240 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003334 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002900 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008003 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004843 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.002826 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003517 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004443 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006019 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010935 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004682 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006608 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003289 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003447 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010935 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004076 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005230 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003437 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003879 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006608 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002856 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003542 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002948 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003812 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004414 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006201 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011240 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003334 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013438 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003091 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003959 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003753 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004705 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002929 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.003213 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011240 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003334 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008003 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003018 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002900 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004843 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.002826 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006786 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010173 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.002805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.0819 % / 0.4534 % ||T1||/||T2|| : 13.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698532 | | 7 3 | 1 1 | 16 | | -0.698532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004475 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.003100 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.003100 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004073 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004073 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004475 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006835 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005752 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006835 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005752 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003979 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013742 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003049 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003904 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003710 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002952 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005678 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008092 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003869 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008202 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010779 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014465 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002947 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005287 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003640 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003787 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003979 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002952 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003869 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005200 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010779 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003518 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013742 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008202 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003191 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003049 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003904 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003710 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005678 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008092 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014465 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002947 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003191 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003450 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005448 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003450 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005287 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003640 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003787 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005448 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003613 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004513 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005971 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003568 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006411 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003303 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011142 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004141 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003313 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005077 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002931 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003766 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003900 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004802 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003427 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003975 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006057 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003212 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003838 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004034 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003427 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004967 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003339 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003843 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011043 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.006278 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014048 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003086 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004030 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003014 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003533 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004160 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004773 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003063 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003613 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004513 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005971 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003313 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004802 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006411 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003303 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003568 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011142 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.004141 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005077 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002931 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003766 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003900 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003427 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003838 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.006278 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003975 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006057 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004034 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011043 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003533 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004160 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003063 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014048 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003086 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004030 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003427 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004967 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003339 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003212 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003843 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.003014 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004773 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004833 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006336 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002945 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003662 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004472 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004424 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006892 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003368 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004833 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006336 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002945 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003662 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005200 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004472 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003518 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004424 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006892 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0424 % Double Excitation Contribution (+/-): 0.2562 % / 2.7013 % ||T1||/||T2|| : 5.7281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.962090 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084118 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034395 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3211265321 8.7382974448 2 0.8052534168 21.9120601099 3 0.8628877378 23.4803697633 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.940694419948215 @@ 6 2 -108.456567535279859 @@ 6 3 -108.398933214241453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1333 % Double Excitation Contribution : 5.8667 % ||T1||/||T2|| : 4.0057 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 | | 0.962860 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152986 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093949 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194045 Printed all double excitations greater than 0.048443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7147 % Double Excitation Contribution : 12.2853 % ||T1||/||T2|| : 2.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.887694 | | 6 1 | 1 1 | 1 | | 0.236318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244291 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104763 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.107465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.187312 Printed all double excitations greater than 0.070101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1045 % Double Excitation Contribution : 54.8955 % ||T1||/||T2|| : 0.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.362406 | | 6 1 | 1 1 | 1 | | 0.540705 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.514786 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.181710 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.441381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.134320 Printed all double excitations greater than 0.148183 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2703337113 7.3561544819 2 0.7636447410 20.7798304469 3 0.8166804447 22.2230053563 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.991487240783115 @@ 6 2 -108.498176211054727 @@ 6 3 -108.445140507384494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2301 % / 1.0041 % ||T1||/||T2|| : 8.9455 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 | | 0.985331 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033847 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055025 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029343 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0202 % Double Excitation Contribution (+/-): 0.1853 % / 1.7945 % ||T1||/||T2|| : 7.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.938027 | | 5 2 | 2 1 | 8 | | -0.216722 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.079484 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.064060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7209 % Double Excitation Contribution (+/-): 10.7526 % / 62.5265 % ||T1||/||T2|| : 0.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.104913 | | 6 1 | 1 1 | 1 | | 0.488249 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.451366 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.317583 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.607587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.103385 Printed all double excitations greater than 0.171206 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3211265321 8.7382974448 2 0.8052534168 21.9120601099 3 0.8628877378 23.4803697633 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.940694419948215 @@ 7 2 -108.456567535279859 @@ 7 3 -108.398933214241467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1333 % Double Excitation Contribution : 5.8667 % ||T1||/||T2|| : 4.0057 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 | | 0.962860 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093949 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152986 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194045 Printed all double excitations greater than 0.048443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7147 % Double Excitation Contribution : 12.2853 % ||T1||/||T2|| : 2.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.887694 | | 7 1 | 1 1 | 1 | | 0.236318 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244291 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.107465 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.187312 Printed all double excitations greater than 0.070101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1045 % Double Excitation Contribution : 54.8955 % ||T1||/||T2|| : 0.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.362406 | | 7 1 | 1 1 | 1 | | 0.540705 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.181710 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.514786 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.441381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.134320 Printed all double excitations greater than 0.148183 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2703337113 7.3561544819 2 0.7636447410 20.7798304469 3 0.8166804447 22.2230053563 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.991487240783115 @@ 7 2 -108.498176211054727 @@ 7 3 -108.445140507384494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2301 % / 1.0041 % ||T1||/||T2|| : 8.9455 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 | | 0.985331 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029343 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055025 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033847 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0202 % Double Excitation Contribution (+/-): 0.1853 % / 1.7945 % ||T1||/||T2|| : 7.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.938027 | | 5 3 | 2 1 | 9 | | -0.216722 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.079484 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.064060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7209 % Double Excitation Contribution (+/-): 10.7526 % / 62.5265 % ||T1||/||T2|| : 0.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.104913 | | 7 1 | 1 1 | 1 | | 0.488249 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.317583 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.451366 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.607587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.103385 Printed all double excitations greater than 0.171206 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3364532368 9.1553582950 2 0.3537227576 9.6252858621 3 1.0056031933 27.3638548544 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.925367715249521 @@ 8 2 -108.908098194396814 @@ 8 3 -108.256217758788125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8892 % Double Excitation Contribution : 2.1108 % ||T1||/||T2|| : 6.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.694524 | | 7 2 | 1 1 | 3 | | 0.694523 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008251 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008251 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007632 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007632 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012983 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011085 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012983 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011085 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012281 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007417 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023086 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016062 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019952 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021472 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013912 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016141 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014869 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006056 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006056 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016141 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012282 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007417 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019951 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021472 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023086 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016062 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013912 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014870 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.010449 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006641 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.010449 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006642 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007032 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009284 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011660 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021721 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007347 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012999 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021721 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009648 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005888 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007872 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012998 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007183 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008224 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006764 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006009 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012637 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012637 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008225 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022665 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022665 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006764 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010066 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006009 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007032 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009284 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011660 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007347 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012998 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012999 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021721 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021721 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009648 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005888 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007872 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007183 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008225 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006764 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006009 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012638 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012638 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008225 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022665 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006764 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006009 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022665 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010066 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008161 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006540 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007245 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020612 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007416 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013912 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015942 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010614 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006834 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007530 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012281 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005989 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018293 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.009123 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019340 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012883 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012282 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008161 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007417 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013912 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.009123 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012883 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005989 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018293 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006540 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007245 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015942 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006834 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007530 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020612 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019340 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.005811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6328 % Double Excitation Contribution : 3.3672 % ||T1||/||T2|| : 5.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690837 | | 7 2 | 1 1 | 3 | | 0.690841 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.060069 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.048088 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.060069 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.048088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.011954 | | 7 2 | 1 1 | 3 | | 0.011956 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684403 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.003421 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911138995 7.9216121674 2 0.3255794881 8.8594685418 3 0.8243207925 22.4309097964 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.970707052567477 @@ 8 2 -108.936241463932291 @@ 8 3 -108.437500159561282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.0819 % / 0.4534 % ||T1||/||T2|| : 13.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698534 | | 7 2 | 1 1 | 3 | | 0.698531 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004475 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004476 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.003100 | | 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.003100 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.004073 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.004073 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006834 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005752 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006834 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005752 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002952 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007497 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006897 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011485 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008679 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004600 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007760 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004600 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002952 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005201 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011486 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003517 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008678 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007497 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006897 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007760 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005448 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003451 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005448 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003451 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003613 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004513 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005971 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011143 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004804 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003302 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003569 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003313 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004141 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005072 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002930 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003767 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003902 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006411 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003427 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003974 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006057 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003533 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003063 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003014 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003838 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006279 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.004034 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003428 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004964 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | 0.003339 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004423 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014045 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003085 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004029 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011043 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003212 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004772 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003843 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003614 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004513 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005972 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003569 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003302 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006411 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003312 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004141 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011143 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005072 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002930 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003767 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003902 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004804 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003428 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003838 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003974 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006057 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.004034 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003212 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003843 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006279 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014045 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003085 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004029 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003428 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004965 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.003339 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011043 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003533 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003063 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004423 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003014 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004772 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003867 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003040 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003903 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010073 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003979 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002946 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003664 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006892 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005679 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008094 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005290 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003640 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003787 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004833 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006337 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006230 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.003760 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003711 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006497 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005681 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003979 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004833 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006337 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003867 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002946 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003664 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006892 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005201 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.003760 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003517 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005681 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003711 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006230 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003039 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003903 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005679 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008094 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003640 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003787 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010073 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006497 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0736 % Double Excitation Contribution (+/-): 0.1031 % / 0.8233 % ||T1||/||T2|| : 10.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698571 | | 7 2 | 1 1 | 3 | | -0.698571 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030206 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024280 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030206 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4270 % Double Excitation Contribution (+/-): 0.3440 % / 98.2290 % ||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 1 | 9 | | -0.063152 | | 8 1 | 1 2 | 2 | | 0.101085 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690606 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.023891 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 : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2618209520409351 Iter. 1: Coupled cluster CC3 energy : -109.2784494396154997 Iter. 2: Coupled cluster CC3 energy : -109.2764322249245765 Iter. 3: Coupled cluster CC3 energy : -109.2770071300427901 Iter. 4: Coupled cluster CC3 energy : -109.2770501140719972 Iter. 5: Coupled cluster CC3 energy : -109.2770611240001415 Iter. 6: Coupled cluster CC3 energy : -109.2770682817144490 Iter. 7: Coupled cluster CC3 energy : -109.2770705100944184 Iter. 8: Coupled cluster CC3 energy : -109.2770710344045000 Iter. 9: Coupled cluster CC3 energy : -109.2770710571474524 Iter. 10: Coupled cluster CC3 energy : -109.2770710631420172 CC3 energy converged to within 0.10D-07 is -109.277071063142 Final 2-norm of the CC vector function: 2.20432265D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2618209520 Total CC3 energy: -109.2770710631 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.824304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5754206937 15.6579935775 2 0.6509169119 17.7123501796 3 0.6535788884 17.7847862447 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.701650369483986 @@ 1 2 -108.626154151200922 @@ 1 3 -108.623492174706627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5315 % Double Excitation Contribution : 99.4685 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.018592 | | 2 2 | 1 1 | 11 | | 0.042557 | | 2 2 | 2 1 | 12 | | -0.018271 | | 3 3 | 1 1 | 13 | | 0.042553 | | 3 3 | 2 1 | 14 | | -0.018271 | | 5 5 | 1 1 | 15 | | -0.025558 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374000 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374002 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.014580 Printed all double excitations greater than 0.199468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3113 % Double Excitation Contribution : 99.6887 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.049999 | | 5 5 | 4 1 | 18 | | -0.020451 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.649432 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.649432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.011160 Printed all double excitations greater than 0.199688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7848 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 | 13 13 | 511 | -0.282325 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564679 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282337 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282297 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564684 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282372 | +=============================================================================+ 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 2 6.57079298D-01 1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE. 3 6.57079298D-01-1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.57937317 2 0.65707930 3 0.65707930 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 1.054485D-07 3 -1.054485D-07 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. CC3 excitation energies with Omega= 0.653579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579373 15.765546 2 0.657079 17.880039 3 0.657088 17.880282 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= 0.657088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579300 15.763563 2 0.656968 17.877014 3 0.657012 17.878197 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.620059402651123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5422 % Double Excitation Contribution : 99.4578 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.018551 | | 2 2 | 1 1 | 11 | | 0.042926 | | 2 2 | 2 1 | 12 | | -0.018388 | | 3 3 | 1 1 | 13 | | 0.042927 | | 3 3 | 2 1 | 14 | | -0.018388 | | 5 5 | 1 1 | 15 | | -0.026256 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.014727 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3198 % Double Excitation Contribution : 99.6802 % ||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 2 | 8 | | 0.050462 | | 5 5 | 4 1 | 18 | | -0.021120 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.011310 Printed all double excitations greater than 0.199680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8782 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 | 13 13 | 511 | -0.282311 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564614 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282313 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282292 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564607 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 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= 0.656968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579303 15.763631 2 0.656972 17.877121 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.620098922314781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5422 % Double Excitation Contribution : 99.4578 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.018551 | | 2 2 | 1 1 | 11 | | 0.042926 | | 2 2 | 2 1 | 12 | | -0.018388 | | 3 3 | 1 1 | 13 | | 0.042927 | | 3 3 | 2 1 | 14 | | -0.018388 | | 5 5 | 1 1 | 15 | | -0.026256 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.014727 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3198 % Double Excitation Contribution : 99.6802 % ||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 2 | 8 | | 0.050462 | | 5 5 | 4 1 | 18 | | -0.021120 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.011310 Printed all double excitations greater than 0.199680 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580972 15.809058 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580939 15.808155 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 -108.696132029123348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5467 % Double Excitation Contribution : 99.4533 % ||T1||/||T2|| : 0.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.018543 | | 2 2 | 1 1 | 11 | | 0.043084 | | 2 2 | 2 1 | 12 | | -0.018437 | | 3 3 | 1 1 | 13 | | 0.043084 | | 3 3 | 2 1 | 14 | | -0.018437 | | 5 5 | 1 1 | 15 | | -0.026529 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374018 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374018 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.014788 Printed all double excitations greater than 0.199453 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.966175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7555018249 20.5582504282 2 0.8566786084 23.3114107583 3 0.9607510095 26.1433648508 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.521569238260369 @@ 1 2 -108.420392454715710 @@ 1 3 -108.316320053597821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1290 % Double Excitation Contribution (+/-): 89.7358 % / 4.1352 % ||T1||/||T2|| : 0.2555 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 | 11 | | -0.154227 | | 2 2 | 2 1 | 12 | | 0.063951 | | 3 3 | 1 1 | 13 | | -0.154227 | | 3 3 | 2 1 | 14 | | 0.063951 | | 5 5 | 1 1 | 15 | | -0.069256 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.049514 Printed all double excitations greater than 0.193774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4451 % Double Excitation Contribution (+/-): 0.3630 % / 4.1919 % ||T1||/||T2|| : 4.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.270835 | | 5 5 | 1 1 | 15 | | 0.904343 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079571 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079571 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095483 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6156 % Double Excitation Contribution (+/-): 0.4704 % / 1.9141 % ||T1||/||T2|| : 6.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.554322 | | 1 1 | 2 2 | 7 | | 0.622193 | | 2 2 | 1 1 | 11 | | 0.326907 | | 3 3 | 1 1 | 13 | | 0.326907 | | 5 5 | 2 1 | 16 | | 0.229830 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055125 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055125 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034779 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030883 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= 0.960751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755686 20.563257 2 0.856668 23.311127 3 0.960747 26.143266 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.316323701279458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1482 % Double Excitation Contribution (+/-): 89.7175 % / 4.1343 % ||T1||/||T2|| : 0.2559 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 | 11 | | -0.154500 | | 2 2 | 2 1 | 12 | | 0.063994 | | 3 3 | 1 1 | 13 | | -0.154500 | | 3 3 | 2 1 | 14 | | 0.063994 | | 5 5 | 1 1 | 15 | | -0.069325 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.049591 Printed all double excitations greater than 0.193754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4447 % Double Excitation Contribution (+/-): 0.3632 % / 4.1921 % ||T1||/||T2|| : 4.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.270781 | | 5 5 | 1 1 | 15 | | 0.904356 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079576 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079576 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095484 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6157 % Double Excitation Contribution (+/-): 0.4705 % / 1.9138 % ||T1||/||T2|| : 6.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.554315 | | 1 1 | 2 2 | 7 | | 0.622250 | | 2 2 | 1 1 | 11 | | 0.326882 | | 3 3 | 1 1 | 13 | | 0.326882 | | 5 5 | 2 1 | 16 | | 0.229822 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055114 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055114 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034781 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030882 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= 0.856668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.759063 20.655146 2 0.856988 23.319825 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= 0.856988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.759054 20.654909 2 0.856988 23.319840 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 -108.420082692688965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5391 % Double Excitation Contribution (+/-): 89.3453 % / 4.1156 % ||T1||/||T2|| : 0.2645 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 | 11 | | -0.160213 | | 2 2 | 2 1 | 12 | | 0.064471 | | 3 3 | 1 1 | 13 | | -0.160213 | | 3 3 | 2 1 | 14 | | 0.064471 | | 5 5 | 1 1 | 15 | | -0.070333 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.051143 Printed all double excitations greater than 0.193350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5466 % Double Excitation Contribution (+/-): 0.3642 % / 4.0893 % ||T1||/||T2|| : 4.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.270761 | | 5 5 | 1 1 | 15 | | 0.904971 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.078532 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.078532 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093869 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042206 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.759054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762012 20.735409 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761928 20.733128 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.515142620878848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8847 % Double Excitation Contribution (+/-): 89.0165 % / 4.0988 % ||T1||/||T2|| : 0.2719 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 | 11 | | -0.165115 | | 2 2 | 2 1 | 12 | | 0.064873 | | 3 3 | 1 1 | 13 | | -0.165115 | | 3 3 | 2 1 | 14 | | 0.064873 | | 5 5 | 1 1 | 15 | | -0.071137 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.922677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.052477 Printed all double excitations greater than 0.192993 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.803976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4789600962 13.0331671983 2 0.6569509815 17.8765455640 3 0.7149208670 19.4539863923 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.798110966964103 @@ 2 2 -108.620120081668034 @@ 2 3 -108.562150196116832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6168 % Double Excitation Contribution : 33.3832 % ||T1||/||T2|| : 1.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.808503 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.434643 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.207721 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.243973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.163238 Printed all double excitations greater than 0.115556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7039 % Double Excitation Contribution : 77.2961 % ||T1||/||T2|| : 0.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.470285 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428454 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.274044 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.680620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.095297 Printed all double excitations greater than 0.175836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1706 % Double Excitation Contribution : 97.8294 % ||T1||/||T2|| : 0.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.043850 | | 6 5 | 1 1 | 11 | | -0.135265 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455195 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.237927 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.029466 Printed all double excitations greater than 0.197817 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= 0.714921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479730 13.054116 2 0.659680 17.950797 3 0.717749 19.530934 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= 0.717749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479704 13.053415 2 0.659613 17.948990 3 0.717662 19.528588 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.559408628017380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2264 % Double Excitation Contribution : 32.7736 % ||T1||/||T2|| : 1.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.812243 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.430397 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.205803 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.240916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.163983 Printed all double excitations greater than 0.114497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1599 % Double Excitation Contribution : 77.8401 % ||T1||/||T2|| : 0.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.464495 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434828 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.272374 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.094149 Printed all double excitations greater than 0.176454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1638 % Double Excitation Contribution : 97.8362 % ||T1||/||T2|| : 0.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.044507 | | 6 5 | 1 1 | 11 | | -0.134656 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455882 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.236820 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.029420 Printed all double excitations greater than 0.197824 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= 0.659613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480180 13.066373 2 0.661295 17.994741 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= 0.661295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480166 13.065981 2 0.661256 17.993693 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 -108.615814989636959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5973 % Double Excitation Contribution : 32.4027 % ||T1||/||T2|| : 1.4444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.814509 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.427785 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.204706 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.238968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164435 Printed all double excitations greater than 0.113847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8333 % Double Excitation Contribution : 78.1667 % ||T1||/||T2|| : 0.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.460978 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.438589 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271325 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.093452 Printed all double excitations greater than 0.176824 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481517 13.102741 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481508 13.102487 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 -108.795563514029212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6477 % Double Excitation Contribution : 31.3523 % ||T1||/||T2|| : 1.4797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.820892 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420303 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201509 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.233432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.165708 Printed all double excitations greater than 0.111986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.728460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072774962 11.0825844287 2 0.5722315167 15.5712116578 3 0.6281835909 17.0937450457 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.869793566959217 @@ 2 2 -108.704839546449477 @@ 2 3 -108.648887472265045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3449 % Double Excitation Contribution (+/-): 0.2675 % / 3.3876 % ||T1||/||T2|| : 5.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.972549 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052606 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038866 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.124227 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.076708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6779 % Double Excitation Contribution (+/-): 21.1006 % / 77.2214 % ||T1||/||T2|| : 0.1306 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 | 7 | | -0.028528 | | 2 1 | 1 2 | 3 | | 0.089423 | | 2 1 | 2 2 | 4 | | -0.034884 | | 4 3 | 1 1 | 10 | | 0.028528 | | 6 5 | 1 1 | 11 | | 0.073646 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591555 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.449082 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.025907 Printed all double excitations greater than 0.198315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4616 % Double Excitation Contribution (+/-): 35.3845 % / 55.1539 % ||T1||/||T2|| : 0.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.303784 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.582856 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.512152 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.511904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.061519 Printed all double excitations greater than 0.190303 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= 0.628184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407516 11.089077 2 0.575389 15.657131 3 0.631874 17.194172 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= 0.631874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407519 11.089160 2 0.575276 15.654054 3 0.631743 17.190607 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= 0.631743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407519 11.089156 2 0.575280 15.654161 3 0.631748 17.190733 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 -108.645323212586646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4128 % Double Excitation Contribution (+/-): 0.2658 % / 3.3214 % ||T1||/||T2|| : 5.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.972902 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052290 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038705 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122676 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.075494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6919 % Double Excitation Contribution (+/-): 20.7848 % / 77.5234 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.028617 | | 2 1 | 1 2 | 3 | | 0.090236 | | 2 1 | 2 2 | 4 | | -0.034910 | | 4 3 | 1 1 | 10 | | 0.028617 | | 6 5 | 1 1 | 11 | | 0.073485 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591141 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445639 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.606002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.026014 Printed all double excitations greater than 0.198301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1341 % Double Excitation Contribution (+/-): 35.6508 % / 55.2151 % ||T1||/||T2|| : 0.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.298458 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584933 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.515476 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.509171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.060445 Printed all double excitations greater than 0.190647 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= 0.575280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407639 11.092417 2 0.576964 15.699988 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= 0.576964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407642 11.092499 2 0.576915 15.698667 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 -108.700155660585935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4471 % Double Excitation Contribution (+/-): 0.2651 % / 3.2878 % ||T1||/||T2|| : 5.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973081 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052152 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038644 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.121876 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.074853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6992 % Double Excitation Contribution (+/-): 20.6264 % / 77.6745 % ||T1||/||T2|| : 0.1315 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 | 7 | | -0.028662 | | 2 1 | 1 2 | 3 | | 0.090690 | | 2 1 | 2 2 | 4 | | -0.034946 | | 4 3 | 1 1 | 10 | | 0.028662 | | 6 5 | 1 1 | 11 | | 0.073339 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591145 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.443900 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.026070 Printed all double excitations greater than 0.198294 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408012 11.102579 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408013 11.102594 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 -108.869058224587576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5420 % Double Excitation Contribution (+/-): 0.2628 % / 3.1952 % ||T1||/||T2|| : 5.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973572 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051657 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038436 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.119680 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.073102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.803976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4789600962 13.0331671983 2 0.6569509815 17.8765455640 3 0.7149208670 19.4539863923 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.798110966964117 @@ 3 2 -108.620120081668034 @@ 3 3 -108.562150196116832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6168 % Double Excitation Contribution : 33.3832 % ||T1||/||T2|| : 1.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.808503 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.207721 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.434643 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.163238 Printed all double excitations greater than 0.115556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7039 % Double Excitation Contribution : 77.2961 % ||T1||/||T2|| : 0.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.470285 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428454 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.680620 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.274044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.095297 Printed all double excitations greater than 0.175836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1706 % Double Excitation Contribution : 97.8294 % ||T1||/||T2|| : 0.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.043850 | | 7 5 | 1 1 | 11 | | -0.135265 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.237927 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455195 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.029466 Printed all double excitations greater than 0.197817 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= 0.714921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479730 13.054116 2 0.659680 17.950797 3 0.717749 19.530934 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= 0.717749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479704 13.053415 2 0.659613 17.948990 3 0.717662 19.528588 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.559408628017380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2264 % Double Excitation Contribution : 32.7736 % ||T1||/||T2|| : 1.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.812243 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205803 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.430397 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.240916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.163983 Printed all double excitations greater than 0.114497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1599 % Double Excitation Contribution : 77.8401 % ||T1||/||T2|| : 0.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.464495 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434828 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681068 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.272374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.094149 Printed all double excitations greater than 0.176454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1638 % Double Excitation Contribution : 97.8362 % ||T1||/||T2|| : 0.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.044507 | | 7 5 | 1 1 | 11 | | -0.134656 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.236820 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455882 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.029420 Printed all double excitations greater than 0.197824 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= 0.659613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480180 13.066373 2 0.661295 17.994741 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= 0.661295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480166 13.065981 2 0.661256 17.993693 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 -108.615814989636959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5973 % Double Excitation Contribution : 32.4027 % ||T1||/||T2|| : 1.4444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.814509 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204706 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427785 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.238968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.164435 Printed all double excitations greater than 0.113847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8333 % Double Excitation Contribution : 78.1667 % ||T1||/||T2|| : 0.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.460978 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.438589 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681355 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.271325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.093452 Printed all double excitations greater than 0.176824 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481517 13.102741 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481508 13.102487 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 -108.795563514029212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6477 % Double Excitation Contribution : 31.3523 % ||T1||/||T2|| : 1.4797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.820892 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201509 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.420303 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.233432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.165708 Printed all double excitations greater than 0.111986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.728460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072774962 11.0825844287 2 0.5722315167 15.5712116578 3 0.6281835909 17.0937450457 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.869793566959217 @@ 3 2 -108.704839546449477 @@ 3 3 -108.648887472265045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3449 % Double Excitation Contribution (+/-): 0.2675 % / 3.3876 % ||T1||/||T2|| : 5.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.972549 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.124227 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052606 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038866 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.076708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6779 % Double Excitation Contribution (+/-): 21.1006 % / 77.2214 % ||T1||/||T2|| : 0.1306 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 | 8 | | 0.028528 | | 3 1 | 1 2 | 3 | | 0.089423 | | 3 1 | 2 2 | 4 | | -0.034884 | | 4 2 | 1 1 | 5 | | 0.028528 | | 7 5 | 1 1 | 11 | | 0.073646 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591555 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.449082 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.025907 Printed all double excitations greater than 0.198315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4616 % Double Excitation Contribution (+/-): 35.3845 % / 55.1539 % ||T1||/||T2|| : 0.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.303784 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.512152 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.582856 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.511904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.061519 Printed all double excitations greater than 0.190303 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= 0.628184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407516 11.089077 2 0.575389 15.657131 3 0.631874 17.194172 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= 0.631874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407519 11.089160 2 0.575276 15.654054 3 0.631743 17.190607 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= 0.631743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407519 11.089156 2 0.575280 15.654161 3 0.631748 17.190733 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 -108.645323212586646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4128 % Double Excitation Contribution (+/-): 0.2658 % / 3.3214 % ||T1||/||T2|| : 5.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.972902 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122676 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052290 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038705 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.075494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6919 % Double Excitation Contribution (+/-): 20.7848 % / 77.5234 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.028617 | | 3 1 | 1 2 | 3 | | 0.090236 | | 3 1 | 2 2 | 4 | | -0.034910 | | 4 2 | 1 1 | 5 | | 0.028617 | | 7 5 | 1 1 | 11 | | 0.073485 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591141 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445639 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.606002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.026014 Printed all double excitations greater than 0.198301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1341 % Double Excitation Contribution (+/-): 35.6508 % / 55.2151 % ||T1||/||T2|| : 0.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.298458 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.515476 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584933 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.509171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.060445 Printed all double excitations greater than 0.190647 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= 0.575280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407639 11.092417 2 0.576964 15.699988 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= 0.576964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407642 11.092499 2 0.576915 15.698667 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 -108.700155660585935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4471 % Double Excitation Contribution (+/-): 0.2651 % / 3.2878 % ||T1||/||T2|| : 5.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973081 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.121876 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052152 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038644 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.074853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6992 % Double Excitation Contribution (+/-): 20.6264 % / 77.6745 % ||T1||/||T2|| : 0.1315 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 | 8 | | 0.028662 | | 3 1 | 1 2 | 3 | | 0.090690 | | 3 1 | 2 2 | 4 | | -0.034946 | | 4 2 | 1 1 | 5 | | 0.028662 | | 7 5 | 1 1 | 11 | | 0.073339 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591145 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.443900 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.026070 Printed all double excitations greater than 0.198294 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408012 11.102579 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408013 11.102594 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 -108.869058224587576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5420 % Double Excitation Contribution (+/-): 0.2628 % / 3.1952 % ||T1||/||T2|| : 5.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973572 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.119680 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051657 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038436 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.073102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037192 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.798985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6518895467 17.7388169184 2 0.6541208011 17.7995324396 3 0.7241765017 19.7058450233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.625181516417825 @@ 4 2 -108.622950261999463 @@ 4 3 -108.552894561451822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1611 % Double Excitation Contribution : 99.8389 % ||T1||/||T2|| : 0.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.035942 | | 8 5 | 1 1 | 7 | | 0.014758 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.277073 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.932146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.008028 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7995 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491595 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491594 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491594 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491593 | +=============================================================================+ 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 : 19.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006000 | | 3 2 | 1 1 | 3 | | -0.006000 | | 8 5 | 1 1 | 7 | | 0.008595 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.511313 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.454487 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.454487 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.511313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.002577 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 Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654643 17.813732 2 0.655674 17.841803 3 0.726188 19.760582 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= 0.726188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654571 17.811778 2 0.655633 17.840688 3 0.726135 19.759151 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.550935618948969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1631 % Double Excitation Contribution : 99.8369 % ||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 2 | 2 | | -0.036096 | | 8 5 | 1 1 | 7 | | 0.014976 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.280696 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.008078 Printed all double excitations greater than 0.199837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8407 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491582 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491582 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491582 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491581 | +=============================================================================+ 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 : 19.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||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 | 5 | | -0.006501 | | 3 2 | 1 1 | 3 | | -0.006501 | | 8 5 | 1 1 | 7 | | 0.008346 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.509812 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457240 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.457240 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.509812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002649 Printed all double excitations greater than 0.199982 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= 0.655633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657018 17.878376 2 0.657039 17.878941 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= 0.657039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656971 17.877081 2 0.657012 17.878193 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 -108.620059549473297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1649 % Double Excitation Contribution : 99.8351 % ||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 2 | 2 | | -0.036235 | | 8 5 | 1 1 | 7 | | 0.015160 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.008122 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8782 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491572 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491568 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491565 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491561 | +=============================================================================+ 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= 0.656971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656973 17.877144 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.620098087388442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1649 % Double Excitation Contribution : 99.8351 % ||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 2 | 2 | | -0.036235 | | 8 5 | 1 1 | 7 | | 0.015160 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.008122 Printed all double excitations greater than 0.199835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.720489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5814291911 15.8214931108 2 0.6202752779 16.8785489016 3 0.6400419497 17.4164274033 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.695641872008991 @@ 4 2 -108.656795785288253 @@ 4 3 -108.637029113458269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2020 % Double Excitation Contribution (+/-): 0.0531 % / 99.7449 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.030327 | | 2 3 | 2 1 | 6 | | -0.009227 | | 3 2 | 1 1 | 3 | | 0.030327 | | 3 2 | 2 1 | 4 | | -0.009227 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480860 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497379 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497379 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.008990 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1172 % Double Excitation Contribution (+/-): 0.3815 % / 99.5014 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023436 | | 3 2 | 1 1 | 3 | | -0.023436 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.800649 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.280889 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250099 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250099 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.280889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.006846 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5756 % Double Excitation Contribution (+/-): 0.2644 % / 99.1600 % ||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 | 5 | | -0.050135 | | 2 3 | 2 1 | 6 | | 0.019093 | | 3 2 | 1 1 | 3 | | 0.050135 | | 3 2 | 2 1 | 4 | | -0.019093 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.230200 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.386307 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.413631 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451965 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451965 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.413631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.015174 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= 0.640042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583149 15.868293 2 0.623227 16.958872 3 0.641938 17.468017 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= 0.641938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583109 15.867215 2 0.623160 16.957040 3 0.641894 17.466838 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.635176564811118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2032 % Double Excitation Contribution (+/-): 0.0530 % / 99.7437 % ||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 | 5 | | 0.030425 | | 2 3 | 2 1 | 6 | | -0.009224 | | 3 2 | 1 1 | 3 | | 0.030425 | | 3 2 | 2 1 | 4 | | -0.009224 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480819 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497370 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497370 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.009016 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1236 % Double Excitation Contribution (+/-): 0.3809 % / 99.4954 % ||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 | 5 | | 0.024049 | | 3 2 | 1 1 | 3 | | -0.024049 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.795103 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.283976 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.254862 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.254862 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.283976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.007032 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5825 % Double Excitation Contribution (+/-): 0.2648 % / 99.1527 % ||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 | 5 | | -0.050454 | | 2 3 | 2 1 | 6 | | 0.019156 | | 3 2 | 1 1 | 3 | | 0.050454 | | 3 2 | 2 1 | 4 | | -0.019156 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.229946 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.390058 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.412345 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451534 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451534 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.412345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.015265 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= 0.623160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583500 15.877844 2 0.623820 16.974992 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= 0.623820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583486 15.877472 2 0.623797 16.974369 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 -108.653274460405314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2036 % Double Excitation Contribution (+/-): 0.0530 % / 99.7434 % ||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 | 5 | | 0.030452 | | 2 3 | 2 1 | 6 | | -0.009228 | | 3 2 | 1 1 | 3 | | 0.030452 | | 3 2 | 2 1 | 4 | | -0.009228 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480806 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497374 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497374 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.009024 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1252 % Double Excitation Contribution (+/-): 0.3811 % / 99.4937 % ||T1||/||T2|| : 0.0354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.024197 | | 3 2 | 1 1 | 3 | | -0.024197 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.794314 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.284207 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.255650 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.255650 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.284207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.007077 Printed all double excitations greater than 0.199875 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584311 15.899909 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584294 15.899456 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 -108.692776800417747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2042 % Double Excitation Contribution (+/-): 0.0530 % / 99.7428 % ||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 | 5 | | 0.030498 | | 2 3 | 2 1 | 6 | | -0.009229 | | 3 2 | 1 1 | 3 | | 0.030498 | | 3 2 | 2 1 | 4 | | -0.009229 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480785 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497373 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497373 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.009037 Printed all double excitations greater than 0.199796 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.793194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427365238 9.3263352313 2 0.5325513762 14.4914601104 3 0.7854048188 21.3719522861 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.934334539362979 @@ 5 2 -108.744519686903232 @@ 5 3 -108.491666244292375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3181 % Double Excitation Contribution : 3.6819 % ||T1||/||T2|| : 5.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690360 | | 7 3 | 1 1 | 16 | | 0.690360 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039876 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039876 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072900 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052773 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072900 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038376 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 : 96.8664 % Double Excitation Contribution : 3.1336 % ||T1||/||T2|| : 5.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 8 | | 0.206489 | | 6 2 | 1 1 | 13 | | 0.659462 | | 7 3 | 1 1 | 16 | | 0.659462 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050893 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056262 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050893 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0997 % Double Excitation Contribution : 8.9003 % ||T1||/||T2|| : 3.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.932509 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082406 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069718 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104634 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104634 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104652 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062278 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104652 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190892 Printed all double excitations greater than 0.059667 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= 0.785405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342812 9.328390 2 0.532765 14.497282 3 0.785433 21.372713 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.491638284582493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3192 % Double Excitation Contribution : 3.6808 % ||T1||/||T2|| : 5.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690363 | | 7 3 | 1 1 | 16 | | 0.690363 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039872 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039872 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072860 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052757 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072860 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8663 % Double Excitation Contribution : 3.1337 % ||T1||/||T2|| : 5.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 8 | | 0.206569 | | 6 2 | 1 1 | 13 | | 0.659415 | | 7 3 | 1 1 | 16 | | 0.659415 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050861 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056259 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050861 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1062 % Double Excitation Contribution : 8.8938 % ||T1||/||T2|| : 3.2006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.932524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082380 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069700 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104585 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104585 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104588 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062260 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104588 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059645 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= 0.532765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344984 9.387495 2 0.538733 14.659658 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= 0.538733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344940 9.386290 2 0.538611 14.656352 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= 0.538611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344941 9.386315 2 0.538613 14.656416 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 -108.738457666665511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3638 % Double Excitation Contribution : 3.6362 % ||T1||/||T2|| : 5.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690470 | | 7 3 | 1 1 | 16 | | 0.690470 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039818 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039818 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.071280 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052355 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071280 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 8 | | 0.209379 | | 6 2 | 1 1 | 13 | | 0.658028 | | 7 3 | 1 1 | 16 | | 0.658028 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.049774 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056047 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049774 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346310 9.423565 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346301 9.423329 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 -108.930770084406021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution : 3.6093 % ||T1||/||T2|| : 5.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690535 | | 7 3 | 1 1 | 16 | | 0.690535 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039774 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039774 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070336 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052108 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070336 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.717101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2369499631 6.4477364832 2 0.2860294879 7.7832582901 3 0.7057289576 19.2038618132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.040121100089564 @@ 5 2 -108.991041575263154 @@ 5 3 -108.571342105546918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4771 % Double Excitation Contribution (+/-): 0.1335 % / 0.3894 % ||T1||/||T2|| : 13.7934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697190 | | 7 3 | 1 1 | 16 | | 0.697190 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014462 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 : 99.4485 % Double Excitation Contribution (+/-): 0.0884 % / 0.4631 % ||T1||/||T2|| : 13.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.699122 | | 7 3 | 1 1 | 16 | | -0.699122 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3258 % Double Excitation Contribution (+/-): 0.3135 % / 7.3606 % ||T1||/||T2|| : 3.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.938157 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168599 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055405 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= 0.705729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236987 6.448740 2 0.286097 7.785083 3 0.705785 19.205391 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.571285909461594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4772 % Double Excitation Contribution (+/-): 0.1335 % / 0.3894 % ||T1||/||T2|| : 13.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697190 | | 7 3 | 1 1 | 16 | | 0.697190 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014462 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 : 99.4485 % Double Excitation Contribution (+/-): 0.0884 % / 0.4631 % ||T1||/||T2|| : 13.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.699122 | | 7 3 | 1 1 | 16 | | -0.699122 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3572 % Double Excitation Contribution (+/-): 0.3129 % / 7.3299 % ||T1||/||T2|| : 3.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.938306 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168172 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055291 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= 0.286097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238266 6.483548 2 0.288258 7.843886 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= 0.288258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238261 6.483411 2 0.288249 7.843646 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 -108.988822370175058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4809 % Double Excitation Contribution (+/-): 0.1329 % / 0.3861 % ||T1||/||T2|| : 13.8440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697108 | | 7 3 | 1 1 | 16 | | 0.697108 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014661 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.0875 % / 0.4618 % ||T1||/||T2|| : 13.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.699053 | | 7 3 | 1 1 | 16 | | -0.699053 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015156 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014824 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238390 6.486914 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238389 6.486906 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 -109.038681633775255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.1328 % / 0.3858 % ||T1||/||T2|| : 13.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697102 | | 7 3 | 1 1 | 16 | | 0.697102 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014647 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014404 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172117002 8.6317694487 2 0.7742850120 21.0693669508 3 0.8103050928 22.0495232073 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.959859362991693 @@ 6 2 -108.502786051097488 @@ 6 3 -108.466765970346998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6522 % Double Excitation Contribution : 7.3478 % ||T1||/||T2|| : 3.5510 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175197 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109399 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2440 % Double Excitation Contribution : 49.7560 % ||T1||/||T2|| : 1.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.551255 | | 6 1 | 1 1 | 1 | | 0.404197 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.546384 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.368559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.141766 Printed all double excitations greater than 0.141076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8500 % Double Excitation Contribution : 34.1500 % ||T1||/||T2|| : 1.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.761822 | | 6 1 | 1 1 | 1 | | 0.234704 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.292835 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151805 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.230588 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.371618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.162296 Printed all double excitations greater than 0.116876 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= 0.810305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317373 8.636153 2 0.775463 21.101418 3 0.811200 22.073861 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= 0.811200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317370 8.636090 2 0.775443 21.100874 3 0.811185 22.073460 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 -108.465886308751010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6882 % Double Excitation Contribution : 7.3118 % ||T1||/||T2|| : 3.5604 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 | | 0.955566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174682 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109048 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4061 % Double Excitation Contribution : 48.5939 % ||T1||/||T2|| : 1.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.563367 | | 6 1 | 1 1 | 1 | | 0.401833 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.540229 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.362308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.143396 Printed all double excitations greater than 0.139419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0114 % Double Excitation Contribution : 34.9886 % ||T1||/||T2|| : 1.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.753773 | | 6 1 | 1 1 | 1 | | 0.242696 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.301768 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.153556 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.228286 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.376498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.161259 Printed all double excitations greater than 0.118302 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= 0.775443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317478 8.639010 2 0.776194 21.121319 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= 0.776194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317476 8.638957 2 0.776178 21.120887 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 -108.500892709707287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7115 % Double Excitation Contribution : 7.2885 % ||T1||/||T2|| : 3.5665 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 | | 0.955688 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174355 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108807 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1733 % Double Excitation Contribution : 47.8267 % ||T1||/||T2|| : 1.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.571334 | | 6 1 | 1 1 | 1 | | 0.400118 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536073 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.144462 Printed all double excitations greater than 0.138314 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318730 8.673085 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318727 8.673013 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 -108.958343698467502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9555 % Double Excitation Contribution : 7.0445 % ||T1||/||T2|| : 3.6326 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 | | 0.956973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170871 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106313 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.192827 Printed all double excitations greater than 0.053083 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.816680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668383414 7.2610406298 2 0.7307263013 19.8840741373 3 0.7516591370 20.4536855709 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.010232721741076 @@ 6 2 -108.546344761830582 @@ 6 3 -108.525411926177114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.2744 % / 1.2005 % ||T1||/||T2|| : 8.1733 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 | | 0.984448 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036087 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063680 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033738 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5187 % Double Excitation Contribution (+/-): 13.5048 % / 57.9765 % ||T1||/||T2|| : 0.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.489637 | | 5 2 | 2 1 | 8 | | -0.109577 | | 6 1 | 1 1 | 1 | | 0.144260 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.514382 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.357752 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.530016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.106806 Printed all double excitations greater than 0.169093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution (+/-): 0.4045 % / 5.4314 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.903785 | | 5 2 | 2 1 | 8 | | -0.207627 | | 6 1 | 1 1 | 1 | | -0.251656 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145558 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.050665 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.153296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 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= 0.751659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267056 7.266966 2 0.732721 19.938360 3 0.752352 20.472552 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= 0.752352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267055 7.266933 2 0.732702 19.937836 3 0.752347 20.472416 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 -108.524723606059638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5314 % Double Excitation Contribution (+/-): 0.2732 % / 1.1954 % ||T1||/||T2|| : 8.1908 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 | | 0.984475 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036031 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063481 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033637 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8654 % Double Excitation Contribution (+/-): 12.9820 % / 56.1526 % ||T1||/||T2|| : 0.6682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.513644 | | 5 2 | 2 1 | 8 | | -0.114815 | | 6 1 | 1 1 | 1 | | 0.138100 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.507267 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.350632 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.520666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.111113 Printed all double excitations greater than 0.166294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution (+/-): 0.4487 % / 5.5518 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.902032 | | 5 2 | 2 1 | 8 | | -0.207239 | | 6 1 | 1 1 | 1 | | -0.254720 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.144162 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.054756 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.158812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 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= 0.732702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267116 7.268589 2 0.733278 19.953510 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= 0.733278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267115 7.268562 2 0.733265 19.953144 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.543806489699975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5329 % Double Excitation Contribution (+/-): 0.2730 % / 1.1941 % ||T1||/||T2|| : 8.1951 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 | | 0.984480 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036015 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063433 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033615 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6351 % Double Excitation Contribution (+/-): 12.8077 % / 55.5572 % ||T1||/||T2|| : 0.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.521294 | | 5 2 | 2 1 | 8 | | -0.116489 | | 6 1 | 1 1 | 1 | | 0.135945 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.505010 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.348225 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.517495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.112490 Printed all double excitations greater than 0.165366 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268441 7.304648 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268439 7.304603 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 -109.008631834142193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3046 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 2 | 4 | | 0.984644 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035647 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062190 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032941 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023911 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172117002 8.6317694487 2 0.7742850120 21.0693669508 3 0.8103050928 22.0495232073 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.959859362991693 @@ 7 2 -108.502786051097488 @@ 7 3 -108.466765970346998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6522 % Double Excitation Contribution : 7.3478 % ||T1||/||T2|| : 3.5510 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109399 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175197 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2440 % Double Excitation Contribution : 49.7560 % ||T1||/||T2|| : 1.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.551255 | | 7 1 | 1 1 | 1 | | 0.404197 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.546384 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.368559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.141766 Printed all double excitations greater than 0.141076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8500 % Double Excitation Contribution : 34.1500 % ||T1||/||T2|| : 1.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.761822 | | 7 1 | 1 1 | 1 | | 0.234704 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151805 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.292835 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.371618 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.230588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.162296 Printed all double excitations greater than 0.116876 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= 0.810305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317373 8.636153 2 0.775463 21.101418 3 0.811200 22.073861 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= 0.811200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317370 8.636090 2 0.775443 21.100874 3 0.811185 22.073460 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 -108.465886308751010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6882 % Double Excitation Contribution : 7.3118 % ||T1||/||T2|| : 3.5604 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 | | 0.955566 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109048 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174682 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4061 % Double Excitation Contribution : 48.5939 % ||T1||/||T2|| : 1.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.563367 | | 7 1 | 1 1 | 1 | | 0.401833 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.540229 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.362308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.143396 Printed all double excitations greater than 0.139419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0114 % Double Excitation Contribution : 34.9886 % ||T1||/||T2|| : 1.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.753773 | | 7 1 | 1 1 | 1 | | 0.242696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.153556 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.301768 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.376498 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.228286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.161259 Printed all double excitations greater than 0.118302 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= 0.775443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317478 8.639010 2 0.776194 21.121319 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= 0.776194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317476 8.638957 2 0.776178 21.120887 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 -108.500892709707301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7115 % Double Excitation Contribution : 7.2885 % ||T1||/||T2|| : 3.5665 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 | | 0.955688 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108807 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174355 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1733 % Double Excitation Contribution : 47.8267 % ||T1||/||T2|| : 1.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.571334 | | 7 1 | 1 1 | 1 | | 0.400118 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536073 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.144462 Printed all double excitations greater than 0.138314 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318730 8.673085 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318727 8.673013 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 -108.958343698467502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9555 % Double Excitation Contribution : 7.0445 % ||T1||/||T2|| : 3.6326 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 | | 0.956973 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106313 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170871 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.192827 Printed all double excitations greater than 0.053083 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.816680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668383414 7.2610406298 2 0.7307263013 19.8840741373 3 0.7516591370 20.4536855709 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.010232721741076 @@ 7 2 -108.546344761830582 @@ 7 3 -108.525411926177128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.2744 % / 1.2005 % ||T1||/||T2|| : 8.1733 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 | | 0.984448 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033738 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063680 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036087 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5187 % Double Excitation Contribution (+/-): 13.5048 % / 57.9765 % ||T1||/||T2|| : 0.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.489637 | | 5 3 | 2 1 | 9 | | -0.109577 | | 7 1 | 1 1 | 1 | | 0.144260 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.357752 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.514382 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.530016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.106806 Printed all double excitations greater than 0.169093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution (+/-): 0.4045 % / 5.4314 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.903785 | | 5 3 | 2 1 | 9 | | -0.207627 | | 7 1 | 1 1 | 1 | | -0.251656 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.050665 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.153296 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 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= 0.751659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267056 7.266966 2 0.732721 19.938360 3 0.752352 20.472552 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= 0.752352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267055 7.266933 2 0.732702 19.937836 3 0.752347 20.472416 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 -108.524723606059638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5314 % Double Excitation Contribution (+/-): 0.2732 % / 1.1954 % ||T1||/||T2|| : 8.1908 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 | | 0.984475 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033637 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063481 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036031 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8654 % Double Excitation Contribution (+/-): 12.9820 % / 56.1526 % ||T1||/||T2|| : 0.6682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.513644 | | 5 3 | 2 1 | 9 | | -0.114815 | | 7 1 | 1 1 | 1 | | 0.138100 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.350632 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.507267 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.520666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.111113 Printed all double excitations greater than 0.166294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution (+/-): 0.4487 % / 5.5518 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.902032 | | 5 3 | 2 1 | 9 | | -0.207239 | | 7 1 | 1 1 | 1 | | -0.254720 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.054756 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.158812 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.144162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 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= 0.732702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267116 7.268589 2 0.733278 19.953510 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= 0.733278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267115 7.268562 2 0.733265 19.953144 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.543806489699989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5329 % Double Excitation Contribution (+/-): 0.2730 % / 1.1941 % ||T1||/||T2|| : 8.1951 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 | | 0.984480 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033615 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063433 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036015 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6351 % Double Excitation Contribution (+/-): 12.8077 % / 55.5572 % ||T1||/||T2|| : 0.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.521294 | | 5 3 | 2 1 | 9 | | -0.116489 | | 7 1 | 1 1 | 1 | | 0.135945 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.348225 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.505010 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.517495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.112490 Printed all double excitations greater than 0.165366 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268441 7.304648 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268439 7.304603 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 -109.008631834142193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3046 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 2 | 4 | | 0.984644 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032941 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062190 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035647 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023911 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.005603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3253389974 8.8529244562 2 0.3404037949 9.2628584488 3 0.8956234364 24.3711534359 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.951732065760297 @@ 8 2 -108.936667268269531 @@ 8 3 -108.381447626719520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9550 % Double Excitation Contribution : 2.0450 % ||T1||/||T2|| : 6.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.695461 | | 7 2 | 1 1 | 3 | | 0.695461 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007634 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007634 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007334 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007334 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012440 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010703 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012440 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010703 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012666 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007669 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020277 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014328 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017673 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020252 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014312 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016091 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014942 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006028 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006028 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016091 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012666 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007669 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017673 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020252 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020277 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014328 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014312 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014942 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009869 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006248 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009869 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006248 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007161 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009410 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022188 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007172 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013136 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022188 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010307 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006452 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007862 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013136 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007139 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005759 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008203 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006671 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006154 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012673 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012673 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008203 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023045 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023045 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006671 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010157 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006154 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007161 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009410 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007172 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013136 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013136 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022188 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022188 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010307 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006452 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007862 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007139 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005759 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008203 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006671 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006154 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012673 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012673 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008203 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023045 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006671 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006154 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023045 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010157 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010073 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008916 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007911 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020942 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007669 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014312 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016124 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010722 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006643 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007617 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012666 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016405 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007362 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019793 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010481 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012666 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010073 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007669 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014312 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010481 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007362 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016405 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008916 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007911 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016124 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006643 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007617 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020942 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019793 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.005720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2692 % Double Excitation Contribution : 3.7308 % ||T1||/||T2|| : 5.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690239 | | 7 2 | 1 1 | 3 | | 0.690239 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074671 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.053159 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074671 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0438 % Double Excitation Contribution : 99.9562 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.014078 | | 6 3 | 2 1 | 7 | | -0.004511 | | 7 2 | 1 1 | 3 | | 0.014078 | | 7 2 | 2 1 | 4 | | 0.004511 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683771 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.004187 Printed all double excitations greater than 0.199956 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= 0.895623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326479 8.883947 2 0.341681 9.297606 3 0.899932 24.488390 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= 0.899932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326439 8.882846 2 0.341635 9.296369 3 0.899769 24.483957 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= 0.899769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326440 8.882888 2 0.341637 9.296416 3 0.899775 24.484124 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 -108.377296049495939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9509 % Double Excitation Contribution : 2.0491 % ||T1||/||T2|| : 6.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.695418 | | 7 2 | 1 1 | 3 | | 0.695418 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007653 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007653 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007340 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007340 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012453 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010717 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012453 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010717 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012658 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007663 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020427 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014465 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017791 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020363 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014303 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016088 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014933 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006031 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006031 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016088 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012658 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007663 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017791 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020363 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020427 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014465 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014303 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014933 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009887 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006260 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009887 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006260 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007160 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009408 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022180 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007184 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013133 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022180 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010286 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006434 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007861 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013133 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007140 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005757 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008212 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006673 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006148 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012675 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012675 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008212 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023037 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023037 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006673 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006148 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007160 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009408 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007184 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013133 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013133 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022180 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022180 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010286 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006434 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007861 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007140 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005757 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008212 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006673 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006148 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012675 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012675 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008212 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023037 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006673 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006148 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023037 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010015 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008827 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007857 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020919 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007663 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014303 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016106 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010712 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006644 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007612 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012658 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016531 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007358 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019764 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010633 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012658 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010015 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007663 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014303 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010633 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007358 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016531 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008827 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007857 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016106 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006644 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007612 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020919 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019764 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.005726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2958 % Double Excitation Contribution : 3.7042 % ||T1||/||T2|| : 5.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690304 | | 7 2 | 1 1 | 3 | | 0.690304 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.073707 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052944 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.073707 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0431 % Double Excitation Contribution : 99.9569 % ||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 | 6 | | -0.013980 | | 6 3 | 2 1 | 7 | | -0.004437 | | 7 2 | 1 1 | 3 | | 0.013980 | | 7 2 | 2 1 | 4 | | 0.004437 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683820 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.004154 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= 0.341637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330640 8.997182 2 0.346331 9.424141 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= 0.346331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330614 8.996460 2 0.346301 9.423332 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 -108.930769975615249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9391 % Double Excitation Contribution : 2.0609 % ||T1||/||T2|| : 6.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.695264 | | 7 2 | 1 1 | 3 | | 0.695264 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.005742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3910 % Double Excitation Contribution : 3.6090 % ||T1||/||T2|| : 5.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690536 | | 7 2 | 1 1 | 3 | | 0.690536 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.070319 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052109 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.070319 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330702 8.998866 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 -108.946368800789713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9391 % Double Excitation Contribution : 2.0609 % ||T1||/||T2|| : 6.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.695264 | | 7 2 | 1 1 | 3 | | 0.695264 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.005742 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.824321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853268357 7.7641381521 2 0.3150531327 8.5730318414 3 0.7395194601 20.1233481603 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991744227424562 @@ 8 2 -108.962017930407555 @@ 8 3 -108.537551603012233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4479 % Double Excitation Contribution (+/-): 0.0887 % / 0.4634 % ||T1||/||T2|| : 13.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699145 | | 7 2 | 1 1 | 3 | | 0.699145 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015337 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.1124 % / 0.9581 % ||T1||/||T2|| : 9.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698692 | | 7 2 | 1 1 | 3 | | -0.698692 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037730 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026928 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037730 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1070 % Double Excitation Contribution (+/-): 0.3988 % / 98.4942 % ||T1||/||T2|| : 0.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.053245 | | 8 1 | 1 2 | 2 | | 0.090237 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691518 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.021043 Printed all double excitations greater than 0.198890 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= 0.739519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285890 7.779473 2 0.315807 8.593536 3 0.741813 20.185756 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= 0.741813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285876 7.779094 2 0.315790 8.593075 3 0.741754 20.184143 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.535317438109274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0885 % / 0.4631 % ||T1||/||T2|| : 13.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699129 | | 7 2 | 1 1 | 3 | | 0.699129 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015309 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9360 % Double Excitation Contribution (+/-): 0.1122 % / 0.9518 % ||T1||/||T2|| : 9.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698697 | | 7 2 | 1 1 | 3 | | -0.698697 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037383 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026838 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037383 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1137 % Double Excitation Contribution (+/-): 0.3968 % / 98.4895 % ||T1||/||T2|| : 0.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.053480 | | 8 1 | 1 2 | 2 | | 0.090478 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691497 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.021106 Printed all double excitations greater than 0.198883 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= 0.315790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288128 7.840359 2 0.318805 8.675130 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= 0.318805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288115 7.840016 2 0.318790 8.674714 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 -108.958281164095339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4505 % Double Excitation Contribution (+/-): 0.0876 % / 0.4619 % ||T1||/||T2|| : 13.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699057 | | 7 2 | 1 1 | 3 | | 0.699057 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9621 % Double Excitation Contribution (+/-): 0.1111 % / 0.9267 % ||T1||/||T2|| : 9.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698714 | | 7 2 | 1 1 | 3 | | -0.698714 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036023 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026494 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036023 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020375 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288242 7.843468 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288242 7.843454 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 -108.988829411021243 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 : 99.4505 % Double Excitation Contribution (+/-): 0.0876 % / 0.4619 % ||T1||/||T2|| : 13.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699057 | | 7 2 | 1 1 | 3 | | 0.699057 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014826 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9338493855 Total MP2 energy: -109.2652969186 Total CC2 energy: -109.2724362069 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9195049 | 25.02100 | 201807.988 | 92.55 | | ^1Ag | 2 | 1.0189742 | 27.72770 | 223638.980 | 95.75 | | ^1Ag | 3 | 1.0431046 | 28.38432 | 228934.992 | 92.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8679907 | 23.61923 | 190501.933 | 98.33 | | ^3Ag | 2 | 0.9651168 | 26.26216 | 211818.658 | 98.48 | | ^3Ag | 3 | 0.9959981 | 27.10249 | 218596.316 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 | | ^1B3u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 | | ^1B3u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 | | ^3B3u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 | | ^3B3u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 | | ^1B2u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 | | ^1B2u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 | | ^3B2u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 | | ^3B2u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0590972 | 28.81950 | 232444.958 | 93.14 | | ^1B1g | 2 | 1.0631985 | 28.93110 | 233345.105 | 93.88 | | ^1B1g | 3 | 1.4331631 | 38.99835 | 314542.938 | 6.23 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0410901 | 28.32950 | 228492.872 | 98.49 | | ^3B1g | 2 | 1.0631141 | 28.92881 | 233326.567 | 98.15 | | ^3B1g | 3 | 1.4347315 | 39.04103 | 314887.158 | 19.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3699118 | 10.06581 | 81186.263 | 98.06 | | ^1B1u | 2 | 0.5728019 | 15.58673 | 125715.475 | 97.79 | | ^1B1u | 3 | 0.7883443 | 21.45194 | 173021.564 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2610903 | 7.10463 | 57302.688 | 99.58 | | ^3B1u | 2 | 0.3063800 | 8.33702 | 67242.633 | 99.56 | | ^3B1u | 3 | 0.7249089 | 19.72577 | 159099.110 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 | | ^1B2g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 | | ^1B2g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 | | ^3B2g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 | | ^3B2g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 | | ^1B3g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 | | ^1B3g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 | | ^3B3g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 | | ^3B3g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3476103 | 9.45896 | 76291.639 | 98.47 | | ^1Au | 2 | 0.3699114 | 10.06580 | 81186.164 | 98.06 | | ^1Au | 3 | 1.2111540 | 32.95718 | 265817.585 | 93.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3063799 | 8.33702 | 67242.624 | 99.56 | | ^3Au | 2 | 0.3440087 | 9.36095 | 75501.175 | 99.40 | | ^3Au | 3 | 1.1984975 | 32.61278 | 263039.793 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3529313480 2 ^1Ag -108.2534620294 3 ^1Ag -108.2293316216 1 ^3Ag -108.4044455262 2 ^3Ag -108.3073193811 3 ^3Ag -108.2764380963 1 ^1B3u -108.7538442084 2 ^1B3u -108.2575916581 3 ^1B3u -108.2096299999 1 ^3B3u -108.8548815802 2 ^3B3u -108.2823460842 3 ^3B3u -108.2523554492 1 ^1B2u -108.7538442084 2 ^1B2u -108.2575916581 3 ^1B2u -108.2096299999 1 ^3B2u -108.8548815802 2 ^3B2u -108.2823460842 3 ^3B2u -108.2523554492 1 ^1B1g -108.2133390401 2 ^1B1g -108.2092376672 3 ^1B1g -107.8392731189 1 ^3B1g -108.2313460690 2 ^3B1g -108.2093221323 3 ^3B1g -107.8377047339 1 ^1B1u -108.9025243715 2 ^1B1u -108.6996343510 3 ^1B1u -108.4840919492 1 ^3B1u -109.0113459460 2 ^3B1u -108.9660562237 3 ^3B1u -108.5475273169 1 ^1B2g -108.9490045015 2 ^1B2g -108.4407956636 3 ^1B2g -108.2488962863 1 ^3B2g -108.9974198085 2 ^3B2g -108.4877984518 3 ^3B2g -108.2806027934 1 ^1B3g -108.9490045015 2 ^1B3g -108.4407956636 3 ^1B3g -108.2488962863 1 ^3B3g -108.9974198085 2 ^3B3g -108.4877984518 3 ^3B3g -108.2806027934 1 ^1Au -108.9248259176 2 ^1Au -108.9025248230 3 ^1Au -108.0612821603 1 ^3Au -108.9660562654 2 ^3Au -108.9284275370 3 ^3Au -108.0739387158 Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2724362069 Total CCSD energy: -109.2618209520 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6470652 | 17.60754 | 142014.405 | 0.79 | | ^1Ag | 2 | 0.7676274 | 20.88820 | 168474.731 | 2.78 | | ^1Ag | 3 | 0.8243035 | 22.43044 | 180913.709 | 1.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8438898 | 22.96341 | 185212.391 | 35.19 | | ^3Ag | 2 | 0.8630924 | 23.48594 | 189426.881 | 96.13 | | ^3Ag | 3 | 0.9661751 | 26.29096 | 212050.929 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 | | ^1B3u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 | | ^1B3u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 | | ^3B3u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 | | ^3B3u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 | | ^1B2u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 | | ^1B2u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 | | ^3B2u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 | | ^3B2u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7171245 | 19.51395 | 157390.632 | 0.00 | | ^1B1g | 2 | 0.7485374 | 20.36874 | 164284.966 | 0.24 | | ^1B1g | 3 | 0.7989854 | 21.74150 | 175357.020 | 0.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6473358 | 17.61490 | 142073.774 | 0.27 | | ^3B1g | 2 | 0.7061011 | 19.21399 | 154971.271 | 1.02 | | ^3B1g | 3 | 0.7204894 | 19.60551 | 158129.149 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3537234 | 9.62530 | 77633.306 | 96.63 | | ^1B1u | 2 | 0.5751571 | 15.65082 | 126232.382 | 97.05 | | ^1B1u | 3 | 0.7931942 | 21.58391 | 174085.998 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2383717 | 6.48642 | 52316.535 | 99.51 | | ^3B1u | 2 | 0.2911146 | 7.92163 | 63892.264 | 99.46 | | ^3B1u | 3 | 0.7171010 | 19.51331 | 157385.468 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 | | ^1B2g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 | | ^1B2g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 | | ^3B2g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 | | ^3B2g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 | | ^1B3g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 | | ^1B3g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 | | ^3B3g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 | | ^3B3g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3364532 | 9.15536 | 73842.949 | 97.89 | | ^1Au | 2 | 0.3537228 | 9.62529 | 77633.171 | 96.63 | | ^1Au | 3 | 1.0056032 | 27.36385 | 220704.388 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2911139 | 7.92161 | 63892.115 | 99.46 | | ^3Au | 2 | 0.3255795 | 8.85947 | 71456.437 | 99.07 | | ^3Au | 3 | 0.8243208 | 22.43091 | 180917.500 | 1.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6147557059 2 ^1Ag -108.4941935882 3 ^1Ag -108.4375174329 1 ^3Ag -108.4179311997 2 ^3Ag -108.3987285698 3 ^3Ag -108.2956458211 1 ^1B3u -108.7669252826 2 ^1B3u -108.5169552560 3 ^1B3u -108.4578452039 1 ^3B3u -108.8518203328 2 ^3B3u -108.6016146818 3 ^3B3u -108.5333614246 1 ^1B2u -108.7669252826 2 ^1B2u -108.5169552560 3 ^1B2u -108.4578452039 1 ^3B2u -108.8518203328 2 ^3B2u -108.6016146818 3 ^3B2u -108.5333614246 1 ^1B1g -108.5446964588 2 ^1B1g -108.5132835649 3 ^1B1g -108.4628355704 1 ^3B1g -108.6144851997 2 ^3B1g -108.5557198800 3 ^3B1g -108.5413315272 1 ^1B1u -108.9080975815 2 ^1B1u -108.6866638944 3 ^1B1u -108.4686267739 1 ^3B1u -109.0234492792 2 ^3B1u -108.9707063749 3 ^3B1u -108.5447199887 1 ^1B2g -108.9406944199 2 ^1B2g -108.4565675353 3 ^1B2g -108.3989332142 1 ^3B2g -108.9914872408 2 ^3B2g -108.4981762111 3 ^3B2g -108.4451405074 1 ^1B3g -108.9406944199 2 ^1B3g -108.4565675353 3 ^1B3g -108.3989332142 1 ^3B3g -108.9914872408 2 ^3B3g -108.4981762111 3 ^3B3g -108.4451405074 1 ^1Au -108.9253677152 2 ^1Au -108.9080981944 3 ^1Au -108.2562177588 1 ^3Au -108.9707070526 2 ^3Au -108.9362414639 3 ^3Au -108.4375001596 Total SCF energy: -108.9338493855 Total RSTAR energy: -109.2618209520 Total CC3 energy: -109.2770710631 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5809390 | 15.80816 | 127501.379 | 0.55 | | ^1Ag | 2 | 0.6569721 | 17.87712 | 144188.717 | 0.32 | | ^1Ag | 3 | 0.6570117 | 17.87820 | 144197.391 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7619284 | 20.73313 | 167223.962 | 6.88 | | ^3Ag | 2 | 0.8569884 | 23.31984 | 188087.205 | 95.55 | | ^3Ag | 3 | 0.9607474 | 26.14327 | 210859.671 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 | | ^1B3u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 | | ^1B3u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 | | ^3B3u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 | | ^3B3u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 | | ^1B2u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 | | ^1B2u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 | | ^3B2u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 | | ^3B2u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6569730 | 17.87714 | 144188.900 | 0.16 | | ^1B1g | 2 | 0.6570115 | 17.87819 | 144197.358 | 0.00 | | ^1B1g | 3 | 0.7261354 | 19.75915 | 159368.307 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5842943 | 15.89946 | 128237.767 | 0.20 | | ^3B1g | 2 | 0.6237966 | 16.97437 | 136907.528 | 0.13 | | ^3B1g | 3 | 0.6418945 | 17.46684 | 140879.557 | 0.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3463010 | 9.42333 | 76004.279 | 96.39 | | ^1B1u | 2 | 0.5386134 | 14.65642 | 118211.976 | 96.87 | | ^1B1u | 3 | 0.7854328 | 21.37271 | 172382.568 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2383894 | 6.48691 | 52320.432 | 99.48 | | ^3B1u | 2 | 0.2882487 | 7.84365 | 63263.275 | 99.45 | | ^3B1u | 3 | 0.7057852 | 19.20539 | 154901.935 | 92.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 | | ^1B2g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 | | ^1B2g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 | | ^3B2g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 | | ^3B2g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 | | ^1B3g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 | | ^1B3g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 | | ^3B3g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 | | ^3B3g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3307023 | 8.99887 | 72580.756 | 97.94 | | ^1Au | 2 | 0.3463011 | 9.42333 | 76004.303 | 96.39 | | ^1Au | 3 | 0.8997750 | 24.48412 | 197477.788 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2882417 | 7.84345 | 63261.730 | 99.45 | | ^3Au | 2 | 0.3187899 | 8.67471 | 69966.295 | 98.96 | | ^3Au | 3 | 0.7417536 | 20.18414 | 162796.102 | 1.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6961320291 2 ^1Ag -108.6200989223 3 ^1Ag -108.6200594027 1 ^3Ag -108.5151426209 2 ^3Ag -108.4200826927 3 ^3Ag -108.3163237013 1 ^1B3u -108.7955635140 2 ^1B3u -108.6158149896 3 ^1B3u -108.5594086280 1 ^3B3u -108.8690582246 2 ^3B3u -108.7001556606 3 ^3B3u -108.6453232126 1 ^1B2u -108.7955635140 2 ^1B2u -108.6158149896 3 ^1B2u -108.5594086280 1 ^3B2u -108.8690582246 2 ^3B2u -108.7001556606 3 ^3B2u -108.6453232126 1 ^1B1g -108.6200980874 2 ^1B1g -108.6200595495 3 ^1B1g -108.5509356189 1 ^3B1g -108.6927768004 2 ^3B1g -108.6532744604 3 ^3B1g -108.6351765648 1 ^1B1u -108.9307700844 2 ^1B1u -108.7384576667 3 ^1B1u -108.4916382846 1 ^3B1u -109.0386816338 2 ^3B1u -108.9888223702 3 ^3B1u -108.5712859095 1 ^1B2g -108.9583436985 2 ^1B2g -108.5008927097 3 ^1B2g -108.4658863088 1 ^3B2g -109.0086318341 2 ^3B2g -108.5438064897 3 ^3B2g -108.5247236061 1 ^1B3g -108.9583436985 2 ^1B3g -108.5008927097 3 ^1B3g -108.4658863088 1 ^3B3g -109.0086318341 2 ^3B3g -108.5438064897 3 ^3B3g -108.5247236061 1 ^1Au -108.9463688008 2 ^1Au -108.9307699756 3 ^1Au -108.3772960495 1 ^3Au -108.9888294110 2 ^3Au -108.9582811641 3 ^3Au -108.5353174381 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1315.624 249.560 Date and time (Linux) : Wed Oct 9 09:12:59 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 56 seconds Total wall time used in DALTON: 4 minutes 10 seconds Date and time (Linux) : Wed Oct 9 09:12:59 2019 Host name : nazare077.cluster