************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:25:57 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:57 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006056 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990024 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.996221 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995763 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995865 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995860 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995861 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995861 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805 1.72924840 2.85983542 3.87265057 2 B3u -0.65130150 0.84232558 1.98666836 3 B2u -0.65130150 0.84232558 1.98666836 4 B1g 1.72924840 5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840 2.36622803 3.57100464 4.32085940 6 B2g 0.22701723 1.07528583 3.10169225 7 B3g 0.22701723 1.07528583 3.10169225 8 Au 2.36622803 E(LUMO) : 0.22701723 au (symmetry 6) - E(HOMO) : -0.63374742 au (symmetry 1) ------------------------------------------ gap : 0.86076465 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.934048210780 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.723521894991 @ Final gradient norm: 0.000000303810 Date and time (Linux) : Wed Oct 9 08:25:57 2019 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483 2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677 3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436 4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357 5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425 6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149 7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149 8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380 Orbital 8 1 N :s 0.4327 2 N :s 2.8271 3 N :s -0.8576 4 N :pz -0.1886 5 N :pz 0.1962 6 N :dxx -0.4366 7 N :dyy -0.4366 8 N :dzz -0.7163 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6414 -0.9017 0.4897 2 N :px -0.0618 1.0339 -0.3171 3 N :dxz -0.0497 0.1030 0.6002 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6414 -0.9017 0.4897 2 N :py -0.0618 1.0339 -0.3171 3 N :dyz -0.0497 0.1030 0.6002 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6379 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651 2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803 3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469 4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519 5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849 6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065 7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065 8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221 Orbital 8 1 N :s -0.2509 2 N :s 0.6551 3 N :s 4.5698 4 N :pz 0.7462 5 N :pz -1.8705 6 N :dxx -0.6492 7 N :dyy -0.6492 8 N :dzz -0.7219 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6110 1.0891 -0.5962 2 N :px 0.4877 -1.7241 -0.2486 3 N :dxz 0.0118 0.1100 1.2119 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6110 1.0891 -0.5962 2 N :py 0.4877 -1.7241 -0.2486 3 N :dyz 0.0118 0.1100 1.2119 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8052 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 08:25:57 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2262756118162912 Iter. 1: Coupled cluster CC2 energy : -109.2262005533125091 Iter. 2: Coupled cluster CC2 energy : -109.2291804332311358 Iter. 3: Coupled cluster CC2 energy : -109.2295035284445106 Iter. 4: Coupled cluster CC2 energy : -109.2294902005409796 Iter. 5: Coupled cluster CC2 energy : -109.2294909317298846 Iter. 6: Coupled cluster CC2 energy : -109.2294910680826945 Iter. 7: Coupled cluster CC2 energy : -109.2294910582992173 CC2 energy converged to within 0.10D-07 is -109.229491058299 Final 2-norm of the CC vector function: 2.43080237D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total MP2 energy: -109.2262756118 Total CC2 energy: -109.2294910583 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9541744185 25.9644067040 2 0.9938700814 27.0445806403 3 1.0767524608 29.2999249099 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.275316639842146 @@ 1 2 -108.235620976879304 @@ 1 3 -108.152738597495897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9245 % Double Excitation Contribution : 5.0755 % ||T1||/||T2|| : 4.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.932649 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.048282 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.103233 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.103238 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.936829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045988 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054038 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054037 | | 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.045147 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093516 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9323 % Double Excitation Contribution : 5.0677 % ||T1||/||T2|| : 4.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.892459 | | 2 2 | 1 1 | 16 | | 0.259643 | | 3 3 | 1 1 | 18 | | 0.259574 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046060 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046055 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.090552 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.090549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045023 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8794327859 23.9305834235 2 0.9636685682 26.2227556595 3 1.0055315267 27.3619047082 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.350058272418025 @@ 1 2 -108.265822490132194 @@ 1 3 -108.223959531602972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2594 % Double Excitation Contribution (+/-): 0.2099 % / 0.5307 % ||T1||/||T2|| : 11.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.402196 | | 1 1 | 2 3 | 12 | | 0.318574 | | 5 5 | 1 2 | 26 | | 0.836368 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.018982 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029809 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.018982 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.4274 % / 0.8488 % ||T1||/||T2|| : 8.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.846501 | | 1 1 | 2 3 | 12 | | -0.351249 | | 2 2 | 1 1 | 16 | | -0.218352 | | 3 3 | 1 1 | 18 | | -0.218357 | | 5 5 | 1 2 | 26 | | -0.207126 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.032944 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.032944 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041247 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7795 % Double Excitation Contribution (+/-): 0.8340 % / 1.3865 % ||T1||/||T2|| : 6.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.323811 | | 1 1 | 2 3 | 12 | | -0.644950 | | 2 2 | 1 1 | 16 | | -0.341350 | | 3 3 | 1 1 | 18 | | -0.341382 | | 5 5 | 1 2 | 26 | | 0.460920 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.041503 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.048532 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.041501 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.048539 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.039254 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.039255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5602820270 15.2460495027 2 1.0039784060 27.3196421437 3 1.0728385111 29.1934209218 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.669209031296631 @@ 2 2 -108.225512652315587 @@ 2 3 -108.156652547160391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3611 % Double Excitation Contribution : 5.6389 % ||T1||/||T2|| : 4.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.962941 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.138548 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.109758 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6925 % Double Excitation Contribution : 4.3075 % ||T1||/||T2|| : 4.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.974943 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.061614 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.049892 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.083793 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.084494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0975 % Double Excitation Contribution : 1.9025 % ||T1||/||T2|| : 7.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.979415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.051430 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.035593 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.028754 | | 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035638 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027586 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4542384689 12.3604575001 2 0.9789817444 26.6394483807 3 1.0330145250 28.1097551352 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.775252589402882 @@ 2 2 -108.250509313925335 @@ 2 3 -108.196476533262512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8183 % Double Excitation Contribution (+/-): 0.3062 % / 0.8754 % ||T1||/||T2|| : 9.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.983789 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.035996 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.036033 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049446 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.3932 % / 0.8795 % ||T1||/||T2|| : 8.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.962022 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.032889 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028114 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026496 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039378 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.1161 % / 0.3866 % ||T1||/||T2|| : 14.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.959153 | | 1 2 | 2 1 | 8 | | -0.199827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.017049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5602820270 15.2460495027 2 1.0039784060 27.3196421437 3 1.0728385111 29.1934209218 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.669209031296631 @@ 3 2 -108.225512652315558 @@ 3 3 -108.156652547160391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3611 % Double Excitation Contribution : 5.6389 % ||T1||/||T2|| : 4.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.962941 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.109758 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138548 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6925 % Double Excitation Contribution : 4.3075 % ||T1||/||T2|| : 4.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.974943 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.049892 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.061614 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.084494 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.083793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0975 % Double Excitation Contribution : 1.9025 % ||T1||/||T2|| : 7.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.979415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.051430 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.028754 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.035593 | | 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033961 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027586 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4542384689 12.3604575001 2 0.9789817444 26.6394483807 3 1.0330145250 28.1097551352 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.775252589402896 @@ 3 2 -108.250509313925320 @@ 3 3 -108.196476533262512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8183 % Double Excitation Contribution (+/-): 0.3062 % / 0.8754 % ||T1||/||T2|| : 9.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.983789 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049446 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.035996 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.036033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.3932 % / 0.8795 % ||T1||/||T2|| : 8.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.962022 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.032889 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028114 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026496 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039412 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.1161 % / 0.3866 % ||T1||/||T2|| : 14.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.959153 | | 1 3 | 2 1 | 9 | | -0.199827 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.017049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.739 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0804396451 29.4002582992 2 1.0835081756 29.4837572609 3 1.7027470619 46.3341045130 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.149051413173424 @@ 4 2 -108.145982882698348 @@ 4 3 -107.526743996427030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1133 % Double Excitation Contribution : 2.8867 % ||T1||/||T2|| : 5.8001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.696724 | | 3 2 | 1 1 | 4 | | 0.696724 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042479 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.051052 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051052 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.042479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3821 % Double Excitation Contribution : 2.6179 % ||T1||/||T2|| : 6.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.697717 | | 3 2 | 1 1 | 4 | | 0.697717 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042574 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.045598 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045598 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.042574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2771 % Double Excitation Contribution : 87.7229 % ||T1||/||T2|| : 0.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.350069 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.934004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.070077 Printed all double excitations greater than 0.187321 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 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 1.0575526211 28.7774706958 2 1.0838606673 29.4933490492 3 1.7215292951 46.8451950778 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.171938437169885 @@ 4 2 -108.145630390955091 @@ 4 3 -107.507961763193492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2990 % Double Excitation Contribution (+/-): 0.1287 % / 0.5723 % ||T1||/||T2|| : 11.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704544 | | 3 2 | 1 1 | 4 | | 0.704544 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018348 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.022611 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022611 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.018348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.1346 % / 0.6777 % ||T1||/||T2|| : 11.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704158 | | 3 2 | 1 1 | 4 | | 0.704158 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018675 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025824 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.025824 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.018675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 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 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4807931306 13.0830466010 2 0.6904422030 18.7878880612 3 0.8457339789 23.0135922403 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.748697927745326 @@ 5 2 -108.539048855275723 @@ 5 3 -108.383757079362184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2052 % Double Excitation Contribution : 1.7948 % ||T1||/||T2|| : 7.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.695713 | | 7 3 | 1 1 | 22 | | 0.695713 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030286 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.031370 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031370 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030286 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.028689 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.035876 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.028689 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution : 2.0969 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.678046 | | 7 3 | 1 1 | 22 | | 0.678046 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030166 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.031341 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031341 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030166 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.032042 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037235 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.032042 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution : 4.3663 % ||T1||/||T2|| : 4.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.973913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.055515 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048811 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089919 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3776868053 10.2773807713 2 0.4221433232 11.4871041585 3 0.7988685077 21.7383178951 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.851804252954722 @@ 5 2 -108.807347735125717 @@ 5 3 -108.430622550640422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6125 % Double Excitation Contribution (+/-): 0.1230 % / 0.2645 % ||T1||/||T2|| : 16.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694316 | | 7 3 | 1 1 | 22 | | 0.694316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004420 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004903 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004420 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004903 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003337 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003337 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004031 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003385 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002765 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004829 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011479 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004212 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009748 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004474 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002519 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005485 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003109 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002808 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003271 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003383 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004612 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006626 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003422 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003266 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004031 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003385 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.002765 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004829 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002519 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003271 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003383 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004612 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006626 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010377 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009748 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003634 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003266 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003422 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009867 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004474 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011479 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004212 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005485 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003109 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002808 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004576 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004221 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004576 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004221 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002868 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009047 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002902 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009047 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004585 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003331 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002949 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003887 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003941 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002567 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004426 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005368 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005368 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005795 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002991 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002805 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003959 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003343 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004338 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004138 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006698 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002981 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003105 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002820 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008504 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008504 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002786 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003019 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002820 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007898 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003833 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009047 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002868 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009047 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002902 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004585 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003331 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002949 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005368 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003887 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003941 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002567 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004426 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005368 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002820 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005795 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002805 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004138 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006698 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003343 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004338 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003105 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003959 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008504 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002981 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002991 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002820 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007898 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008504 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002786 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003019 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003833 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003385 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003385 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010377 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003634 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5927 % Double Excitation Contribution (+/-): 0.1019 % / 0.3054 % ||T1||/||T2|| : 15.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.697077 | | 7 3 | 1 1 | 22 | | 0.697077 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004222 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005100 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004222 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005100 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003326 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003326 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004101 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003665 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003152 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004970 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011683 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004241 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011671 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003329 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002649 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005165 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003443 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.002814 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003376 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003488 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004873 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006568 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003504 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012188 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004141 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002693 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004101 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003665 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003152 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004970 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002649 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003376 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003488 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004873 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006568 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012188 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002693 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009183 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003561 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004141 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003504 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005586 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011671 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011683 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004241 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003329 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005165 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003443 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002814 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004385 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004186 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004385 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004186 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002996 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009101 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002994 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004421 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004785 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003467 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002988 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003952 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004013 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002649 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004489 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005215 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005892 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002988 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.002820 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004265 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003775 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003253 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004198 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003127 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004734 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004087 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007585 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003360 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002949 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002653 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003745 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008209 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.002841 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003034 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002867 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003874 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.002577 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003779 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004421 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002996 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009101 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002994 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004785 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002988 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003952 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004013 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002649 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004489 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005215 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002867 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004265 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005892 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002729 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003775 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002820 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003253 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003874 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.002577 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004087 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007585 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003127 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004734 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002949 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004198 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003360 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002988 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002653 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003745 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008209 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002841 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003034 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003779 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004461 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004836 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002838 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002623 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004006 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004593 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004461 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004836 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002838 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002623 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009183 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003561 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005586 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004006 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.002553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8275 % Double Excitation Contribution (+/-): 0.3753 % / 0.7972 % ||T1||/||T2|| : 9.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.969274 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040258 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040258 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.027396 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.027396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021657 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4097753497 11.1505544793 2 0.9491465252 25.8275907684 3 1.1003391951 29.9417525995 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.819715708642562 @@ 6 2 -108.280344533113620 @@ 6 3 -108.129151863186195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0565 % Double Excitation Contribution : 3.9435 % ||T1||/||T2|| : 4.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.971019 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054117 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110431 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0635 % Double Excitation Contribution : 2.9365 % ||T1||/||T2|| : 5.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.980995 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037534 | | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.045751 | | 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.040720 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.044252 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.044498 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.042160 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.059905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7000 % Double Excitation Contribution : 5.3000 % ||T1||/||T2|| : 4.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.952150 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.057829 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.093497 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.056455 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092322 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046044 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3538863318 9.6297369424 2 0.9224779688 25.1019024340 3 1.0815850957 29.4314275943 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.875604726458661 @@ 6 2 -108.307013089508175 @@ 6 3 -108.147905962619063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0358 % Double Excitation Contribution (+/-): 0.2840 % / 0.6802 % ||T1||/||T2|| : 10.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.985114 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030818 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042370 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.2101 % / 0.5882 % ||T1||/||T2|| : 11.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.975271 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019158 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.021261 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.023537 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.020200 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.018664 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.020330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7042 % Double Excitation Contribution (+/-): 0.3664 % / 0.9293 % ||T1||/||T2|| : 8.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.953354 | | 6 1 | 2 3 | 8 | | -0.249482 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.033835 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039817 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.028738 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.041021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4097753497 11.1505544793 2 0.9491465252 25.8275907684 3 1.1003391951 29.9417525995 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.819715708642548 @@ 7 2 -108.280344533113620 @@ 7 3 -108.129151863186166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0565 % Double Excitation Contribution : 3.9435 % ||T1||/||T2|| : 4.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.971019 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054117 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110431 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0635 % Double Excitation Contribution : 2.9365 % ||T1||/||T2|| : 5.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.980995 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037534 | | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.045751 | | 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.040720 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.044252 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.042160 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.044498 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.059905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7000 % Double Excitation Contribution : 5.3000 % ||T1||/||T2|| : 4.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.952150 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.093497 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.056455 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.057829 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092322 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046044 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3538863318 9.6297369424 2 0.9224779688 25.1019024340 3 1.0815850957 29.4314275943 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.875604726458647 @@ 7 2 -108.307013089508189 @@ 7 3 -108.147905962619035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0358 % Double Excitation Contribution (+/-): 0.2840 % / 0.6802 % ||T1||/||T2|| : 10.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.985114 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030818 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030729 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.2101 % / 0.5882 % ||T1||/||T2|| : 11.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.975271 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019158 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.021261 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.020330 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.020200 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.023537 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.018664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7042 % Double Excitation Contribution (+/-): 0.3664 % / 0.9293 % ||T1||/||T2|| : 8.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.953354 | | 7 1 | 2 3 | 8 | | -0.249482 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.033835 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039817 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.028738 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.041021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4624085052 12.5827754973 2 0.4807930348 13.0830439955 3 1.2894303670 35.0871851274 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.767082553084862 @@ 8 2 -108.748698023497454 @@ 8 3 -107.940060691336299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5771 % Double Excitation Contribution : 1.4229 % ||T1||/||T2|| : 8.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695712 | | 7 2 | 1 1 | 4 | | -0.695706 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006578 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006578 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008331 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010256 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008330 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010255 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009734 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005310 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.013309 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015665 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010281 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.019993 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009256 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011932 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007637 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011098 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008526 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007637 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009732 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005309 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.019996 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.013312 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015663 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009257 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011099 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008526 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011931 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.008766 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008410 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.008766 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008410 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.018974 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005199 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.018973 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010012 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005045 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006155 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.011254 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008042 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008207 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005496 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009277 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.011254 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008500 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007603 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006380 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006380 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005712 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005142 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008499 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007603 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017455 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.004879 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005143 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017455 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005712 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007791 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005199 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.018973 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.018973 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010010 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005046 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006155 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008042 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008206 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005496 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009277 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.011254 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.011254 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005712 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008499 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007603 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007603 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005142 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008499 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.004879 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017455 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006380 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006380 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005712 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005143 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017455 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007791 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009733 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008542 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006891 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009257 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007156 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.010329 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013364 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005310 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006949 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.005349 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015983 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010609 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006917 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.005788 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011572 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011221 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.005046 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016816 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005310 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008542 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006890 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011574 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009733 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011220 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.010331 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006951 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.005349 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016816 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010610 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006917 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.005789 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.005046 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009256 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015983 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007157 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.004771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2051 % Double Excitation Contribution : 1.7949 % ||T1||/||T2|| : 7.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695712 | | 7 2 | 1 1 | 4 | | 0.695714 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.028687 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035882 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.028687 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1199 % Double Excitation Contribution : 4.8801 % ||T1||/||T2|| : 4.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.684965 | | 7 2 | 2 1 | 5 | | 0.685033 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.057899 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.069463 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.069469 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.057894 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.056333 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.047962 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.056330 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.047958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044182 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4221442477 11.4871293158 2 0.4594738774 12.5029202132 3 1.2727305165 34.6327590809 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.807346810615201 @@ 8 2 -108.770017180869999 @@ 8 3 -107.956760541775779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5927 % Double Excitation Contribution (+/-): 0.1019 % / 0.3054 % ||T1||/||T2|| : 15.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697067 | | 7 2 | 1 1 | 4 | | 0.697086 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003326 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003325 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004222 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005101 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004221 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005101 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003667 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005996 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007208 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.006957 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008703 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004124 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003526 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005775 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004119 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003526 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003667 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009182 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.006959 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005586 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008703 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005995 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007208 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005776 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003561 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004119 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004123 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004385 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004187 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004384 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004187 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009102 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.002995 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004421 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002994 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004783 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003467 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002987 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005215 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004014 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002648 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004489 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005893 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002988 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.002821 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003253 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.002867 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003876 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002578 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004265 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004198 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004006 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003126 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004733 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004086 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007585 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003359 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002949 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008209 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002841 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003034 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002652 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003744 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003780 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.002995 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004421 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002994 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009102 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004782 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003467 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002987 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003952 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004014 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002648 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004490 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005215 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002652 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004265 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005893 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002729 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003775 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003745 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004087 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007585 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003126 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004733 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002948 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008209 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003359 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002989 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.002821 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003253 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004197 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.002867 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002578 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003875 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004006 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003034 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002841 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003779 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004461 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004837 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003985 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003390 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004593 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003376 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003487 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003152 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.004968 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004872 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006567 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002837 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002623 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003327 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.002649 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006199 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005164 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003443 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.002815 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004100 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006422 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004040 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008273 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002837 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002623 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004100 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009182 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003988 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005585 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003389 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006424 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004460 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004836 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004039 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003153 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.004969 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003328 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.002649 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008273 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003561 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005164 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003443 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.002814 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004593 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006199 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003376 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003487 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004872 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.002553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1269 % / 0.4308 % ||T1||/||T2|| : 13.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698686 | | 7 2 | 1 1 | 4 | | -0.698639 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017606 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8034 % Double Excitation Contribution (+/-): 0.1938 % / 1.0028 % ||T1||/||T2|| : 9.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.694879 | | 7 2 | 2 1 | 5 | | 0.694850 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.023892 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.029654 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.029652 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.023894 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022735 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021878 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2294910582992173 Iter. 1: Coupled cluster CCSD energy : -109.2264280040136271 Iter. 2: Coupled cluster CCSD energy : -109.2329077428001938 Iter. 3: Coupled cluster CCSD energy : -109.2336581144914049 Iter. 4: Coupled cluster CCSD energy : -109.2339326861502258 Iter. 5: Coupled cluster CCSD energy : -109.2339699792539278 Iter. 6: Coupled cluster CCSD energy : -109.2339721257822163 Iter. 7: Coupled cluster CCSD energy : -109.2339730960773636 Iter. 8: Coupled cluster CCSD energy : -109.2339730784593002 Iter. 9: Coupled cluster CCSD energy : -109.2339730590552165 Iter. 10: Coupled cluster CCSD energy : -109.2339730499867159 CCSD energy converged to within 0.10D-07 is -109.233973049987 Final 2-norm of the CC vector function: 2.48200818D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2294910583 Total CCSD energy: -109.2339730500 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9036674129 24.5900411696 2 0.9087851061 24.7293006858 3 0.9576516167 26.0590260823 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.330305637118997 @@ 1 2 -108.325187943906812 @@ 1 3 -108.276321433250985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8976 % Double Excitation Contribution : 75.1024 % ||T1||/||T2|| : 0.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.474134 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.259969 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.259969 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.448628 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.448629 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.290278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.099795 Printed all double excitations greater than 0.173323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4869 % Double Excitation Contribution : 96.5131 % ||T1||/||T2|| : 0.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.086324 | | 1 1 | 2 3 | 12 | | 0.095570 | | 2 2 | 1 1 | 16 | | -0.090707 | | 3 3 | 1 1 | 18 | | -0.090701 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.327313 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.327311 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.285632 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.285639 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.669790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.037347 Printed all double excitations greater than 0.196482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4283 % Double Excitation Contribution : 14.5717 % ||T1||/||T2|| : 2.4213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.297050 | | 2 2 | 1 1 | 16 | | -0.202872 | | 3 3 | 1 1 | 18 | | -0.202867 | | 5 5 | 1 2 | 26 | | 0.823604 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.091097 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.091096 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.138597 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.138597 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.173589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.184855 Printed all double excitations greater than 0.076346 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8745329513 23.7972521418 2 0.9615852237 26.1660649725 3 1.0080254027 27.4297665258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.359440098696581 @@ 1 2 -108.272387826293425 @@ 1 3 -108.225947647302476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.1418 % / 1.0784 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.416534 | | 1 1 | 2 3 | 12 | | 0.337241 | | 5 5 | 1 2 | 26 | | 0.820017 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033939 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033939 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.036900 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.036900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5589 % Double Excitation Contribution (+/-): 0.3587 % / 1.0824 % ||T1||/||T2|| : 8.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.802640 | | 1 1 | 2 3 | 12 | | -0.420421 | | 2 2 | 1 1 | 16 | | -0.250840 | | 3 3 | 1 1 | 18 | | -0.250842 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024727 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024727 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042384 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5986 % Double Excitation Contribution (+/-): 1.0787 % / 1.3227 % ||T1||/||T2|| : 6.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.390213 | | 1 1 | 2 3 | 12 | | -0.272174 | | 2 2 | 1 1 | 16 | | -0.536368 | | 3 3 | 1 1 | 18 | | -0.536390 | | 5 5 | 1 2 | 26 | | 0.408029 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.036299 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.036299 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.077159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030993 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5451198782 14.8334664460 2 0.9478924867 25.7934666447 3 0.9989001342 27.1814553395 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.688853171792687 @@ 2 2 -108.286080563310605 @@ 2 3 -108.235072915771738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5826 % Double Excitation Contribution : 11.4174 % ||T1||/||T2|| : 2.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.932424 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.233990 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.134220 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.098422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1703 % Double Excitation Contribution : 84.8297 % ||T1||/||T2|| : 0.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.317433 | | 6 5 | 1 2 | 16 | | 0.213721 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.594670 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.627542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.077898 Printed all double excitations greater than 0.184206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0952 % Double Excitation Contribution : 25.9048 % ||T1||/||T2|| : 1.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.854818 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.369098 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.242896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.172157 Printed all double excitations greater than 0.101793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4488597611 12.2140954160 2 0.8685836186 23.6353625655 3 0.9471003677 25.7719119900 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.785113288874470 @@ 2 2 -108.365389431338144 @@ 2 3 -108.286872682318545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3346 % Double Excitation Contribution (+/-): 0.2260 % / 1.4394 % ||T1||/||T2|| : 7.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980936 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039436 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033966 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.070723 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.034188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4499 % Double Excitation Contribution (+/-): 16.3329 % / 76.2172 % ||T1||/||T2|| : 0.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.257030 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.564572 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.390288 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.618450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.054589 Printed all double excitations greater than 0.192406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8603 % Double Excitation Contribution (+/-): 35.4870 % / 59.6527 % ||T1||/||T2|| : 0.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.146701 | | 6 5 | 1 2 | 16 | | 0.152610 | | 6 5 | 2 2 | 17 | | 0.051044 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.575895 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567291 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.478194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.044092 Printed all double excitations greater than 0.195079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5451198782 14.8334664460 2 0.9478924867 25.7934666447 3 0.9989001342 27.1814553395 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.688853171792687 @@ 3 2 -108.286080563310605 @@ 3 3 -108.235072915771724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5826 % Double Excitation Contribution : 11.4174 % ||T1||/||T2|| : 2.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.932424 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.134220 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.233990 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.098422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188237 Printed all double excitations greater than 0.067579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1703 % Double Excitation Contribution : 84.8297 % ||T1||/||T2|| : 0.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.317433 | | 7 5 | 1 2 | 16 | | 0.213721 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.594670 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.627542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.077898 Printed all double excitations greater than 0.184206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0952 % Double Excitation Contribution : 25.9048 % ||T1||/||T2|| : 1.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.854818 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.242896 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.369098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.172157 Printed all double excitations greater than 0.101793 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4488597611 12.2140954160 2 0.8685836186 23.6353625655 3 0.9471003677 25.7719119900 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.785113288874484 @@ 3 2 -108.365389431338130 @@ 3 3 -108.286872682318545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3346 % Double Excitation Contribution (+/-): 0.2260 % / 1.4394 % ||T1||/||T2|| : 7.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980936 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.070723 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039436 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033966 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.034188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4499 % Double Excitation Contribution (+/-): 16.3329 % / 76.2172 % ||T1||/||T2|| : 0.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.257030 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.564572 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.390288 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.618450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.054589 Printed all double excitations greater than 0.192406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8603 % Double Excitation Contribution (+/-): 35.4870 % / 59.6527 % ||T1||/||T2|| : 0.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.146701 | | 7 5 | 1 2 | 16 | | 0.152610 | | 7 5 | 2 2 | 17 | | 0.051044 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567291 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.575895 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.478194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.044092 Printed all double excitations greater than 0.195079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8866154587 24.1260338927 2 1.0300011233 28.0277563027 3 1.0489764214 28.5441004298 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.347357591303592 @@ 4 2 -108.203971926689206 @@ 4 3 -108.184996628589715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3334 % Double Excitation Contribution : 99.6666 % ||T1||/||T2|| : 0.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.050408 | | 8 5 | 1 2 | 9 | | 0.027293 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.450285 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.868696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.011549 Printed all double excitations greater than 0.199666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7221 % Double Excitation Contribution : 39.2779 % ||T1||/||T2|| : 1.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.549181 | | 3 2 | 1 1 | 4 | | 0.549181 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.321693 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.234346 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.321693 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.234346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.155849 Printed all double excitations greater than 0.125344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6197 % Double Excitation Contribution : 21.3803 % ||T1||/||T2|| : 1.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.626197 | | 3 2 | 1 1 | 4 | | 0.626197 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.197825 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.197825 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.197825 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.197825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.177336 Printed all double excitations greater than 0.092478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8570704318 23.3220728154 2 0.9120954644 24.8193801192 3 0.9685632056 26.3559455196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.376902618161935 @@ 4 2 -108.321877585539667 @@ 4 3 -108.265409844374005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.5837 % / 99.4158 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.000847 | | 2 3 | 2 1 | 7 | | 0.001219 | | 3 2 | 1 1 | 4 | | -0.000847 | | 3 2 | 2 1 | 5 | | -0.001219 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.442827 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.000420 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8543 % Double Excitation Contribution (+/-): 0.0713 % / 98.0744 % ||T1||/||T2|| : 0.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.095082 | | 3 2 | 1 1 | 4 | | -0.095082 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.499482 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.456935 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499482 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.456935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.027235 Printed all double excitations greater than 0.198137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0565 % Double Excitation Contribution (+/-): 0.2135 % / 90.7300 % ||T1||/||T2|| : 0.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.210315 | | 3 2 | 1 1 | 4 | | -0.210315 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.504553 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.409504 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.504553 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.409504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.060188 Printed all double excitations greater than 0.190729 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4714212929 12.8280259249 2 0.6914882830 18.8163533467 3 0.8476911145 23.0668486089 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.762551757121784 @@ 5 2 -108.542484766938955 @@ 5 3 -108.386281935454278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8546 % Double Excitation Contribution : 3.1454 % ||T1||/||T2|| : 5.5491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690554 | | 7 3 | 1 1 | 22 | | 0.690554 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038120 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037042 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037042 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038120 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.040903 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064980 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040903 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0127 % Double Excitation Contribution : 2.9873 % ||T1||/||T2|| : 5.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.672719 | | 7 3 | 1 1 | 22 | | 0.672719 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.044030 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057504 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.044030 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2870 % Double Excitation Contribution : 5.7130 % ||T1||/||T2|| : 4.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.963896 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.074393 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048438 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.048122 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087894 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087894 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.049396 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.049396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047804 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3660187449 9.9598766951 2 0.4148863153 11.2896309289 3 0.7951967685 21.6384047903 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.867954305103694 @@ 5 2 -108.819086734692689 @@ 5 3 -108.438776281480969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5152 % Double Excitation Contribution (+/-): 0.1256 % / 0.3593 % ||T1||/||T2|| : 14.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693699 | | 7 3 | 1 1 | 22 | | 0.693699 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.002890 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.002890 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004647 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005065 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004647 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005065 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002869 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002869 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003674 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003674 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003858 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003396 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004990 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010065 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007790 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006402 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004047 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003106 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003190 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003515 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005401 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008068 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003001 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003858 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003396 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004990 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003190 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003515 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005401 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008068 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010386 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007790 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003461 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003001 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010290 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010065 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006402 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004047 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003106 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005222 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004590 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005222 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004590 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003227 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010850 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003418 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010850 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002804 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002804 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005552 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003296 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003283 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004049 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003965 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003422 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004239 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004554 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002975 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005165 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007297 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003156 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007297 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005718 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002905 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002801 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003030 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005624 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003973 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005160 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003015 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011234 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003576 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004332 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003432 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003164 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010639 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010639 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002787 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003164 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007913 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005142 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010850 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003227 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010850 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003418 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002804 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005552 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003296 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003283 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004049 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007297 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003965 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004239 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004554 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002975 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005165 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002804 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003422 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007297 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003156 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003030 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003164 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005718 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002801 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011234 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003973 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005160 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003432 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005624 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003015 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010639 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003576 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004332 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002905 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003164 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007913 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010639 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002787 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005142 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003396 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003396 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010386 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003461 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.002785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0863 % / 0.4299 % ||T1||/||T2|| : 13.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696427 | | 7 3 | 1 1 | 22 | | 0.696427 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004534 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005133 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004534 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005133 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003886 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003886 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004256 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003622 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005718 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009903 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003692 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013477 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003658 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003160 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006005 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004334 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003174 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003378 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003321 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005211 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008024 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002929 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013600 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004349 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003184 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004256 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003622 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005718 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003378 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003321 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005211 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008024 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003132 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013600 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003184 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006027 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003692 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004349 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002929 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003815 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013477 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009903 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003658 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003160 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006005 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004334 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003174 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005058 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004432 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005058 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004432 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003242 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011073 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003479 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004568 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005495 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003485 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003599 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003924 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003609 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004364 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004639 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003037 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005140 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007233 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003180 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005601 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003028 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005209 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004453 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003967 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005777 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003550 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005404 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002990 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003264 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011816 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003626 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004424 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003163 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003016 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003730 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010426 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003377 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004125 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005057 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004568 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003242 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011073 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003479 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005495 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003485 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003599 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003924 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004364 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004639 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003037 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005140 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003609 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007233 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003180 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003028 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003377 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005209 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005601 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004453 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003967 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004125 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003264 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011816 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003550 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005404 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003163 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005777 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002990 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003626 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004424 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003016 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003730 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010426 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005057 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004630 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006481 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003199 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004240 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003882 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003988 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006747 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003436 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004630 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006481 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003199 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004240 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006027 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003882 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003132 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003436 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003815 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003988 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0105 % Double Excitation Contribution (+/-): 0.2511 % / 1.7384 % ||T1||/||T2|| : 7.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.961419 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040656 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040656 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.054784 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028442 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.054784 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028210 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4073641783 11.0849431702 2 0.9339192915 25.4132366618 3 1.0167445786 27.6670273725 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.826608871644410 @@ 6 2 -108.300053758499587 @@ 6 3 -108.217228471357743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4006 % Double Excitation Contribution : 5.5994 % ||T1||/||T2|| : 4.1060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.962607 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.051335 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.148735 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093365 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1019 % Double Excitation Contribution : 6.8981 % ||T1||/||T2|| : 3.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.954674 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.054166 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.118546 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.079069 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.086447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192979 Printed all double excitations greater than 0.052529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3999 % Double Excitation Contribution : 59.6001 % ||T1||/||T2|| : 0.8233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.215914 | | 5 2 | 1 1 | 10 | | 0.166183 | | 6 1 | 1 2 | 4 | | -0.549668 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.553622 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.170418 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.449489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.127122 Printed all double excitations greater than 0.154402 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514302409 9.5629033089 2 0.9090166364 24.7356009459 3 0.9691579522 26.3721293969 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.882542809058464 @@ 6 2 -108.324956413601058 @@ 6 3 -108.264815097808366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2239 % / 0.9368 % ||T1||/||T2|| : 9.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983594 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031372 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053093 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029197 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0674 % Double Excitation Contribution (+/-): 0.2342 % / 1.6984 % ||T1||/||T2|| : 7.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.972130 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.065247 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028217 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.051252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5320 % Double Excitation Contribution (+/-): 11.0858 % / 62.3822 % ||T1||/||T2|| : 0.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.225563 | | 5 2 | 1 1 | 10 | | 0.112035 | | 6 1 | 1 2 | 4 | | -0.433895 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.455203 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.320948 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.599180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.103018 Printed all double excitations greater than 0.171427 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4073641783 11.0849431702 2 0.9339192915 25.4132366618 3 1.0167445786 27.6670273725 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.826608871644396 @@ 7 2 -108.300053758499587 @@ 7 3 -108.217228471357728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4006 % Double Excitation Contribution : 5.5994 % ||T1||/||T2|| : 4.1060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.962607 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.051335 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.148735 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093365 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1019 % Double Excitation Contribution : 6.8981 % ||T1||/||T2|| : 3.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.954674 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.054166 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.118546 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.079069 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.086447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192979 Printed all double excitations greater than 0.052529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3999 % Double Excitation Contribution : 59.6001 % ||T1||/||T2|| : 0.8233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.215914 | | 5 3 | 1 1 | 11 | | 0.166183 | | 7 1 | 1 2 | 4 | | -0.549668 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.553622 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.170418 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.449489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.127122 Printed all double excitations greater than 0.154402 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514302409 9.5629033089 2 0.9090166364 24.7356009459 3 0.9691579522 26.3721293969 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.882542809058464 @@ 7 2 -108.324956413601058 @@ 7 3 -108.264815097808366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2239 % / 0.9368 % ||T1||/||T2|| : 9.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983594 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031372 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029197 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053093 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0674 % Double Excitation Contribution (+/-): 0.2342 % / 1.6984 % ||T1||/||T2|| : 7.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.972130 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.065247 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028217 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.051252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5320 % Double Excitation Contribution (+/-): 11.0858 % / 62.3822 % ||T1||/||T2|| : 0.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.225563 | | 5 3 | 1 1 | 11 | | 0.112035 | | 7 1 | 1 2 | 4 | | -0.433895 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.455203 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.320948 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.599180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.103018 Printed all double excitations greater than 0.171427 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4574800217 12.4486646380 2 0.4714211646 12.8280224338 3 1.1023445245 29.9963203869 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.776493028319095 @@ 8 2 -108.762551885418375 @@ 8 3 -108.131628525524761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution : 1.9621 % ||T1||/||T2|| : 7.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693548 | | 7 2 | 1 1 | 4 | | -0.693551 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007181 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007181 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008677 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009894 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008676 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009894 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012534 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008549 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.016159 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014986 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.011230 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021198 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013615 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014840 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007187 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013057 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008302 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007187 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012533 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008549 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.011230 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021199 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.016160 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014986 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013615 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013057 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008302 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014840 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009694 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008556 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009694 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008556 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021556 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005896 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021556 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010606 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007072 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008259 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014484 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006164 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008623 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009499 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006202 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009964 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014484 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010446 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005779 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009083 | | 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | 0.005693 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007882 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007882 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006372 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010446 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009083 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021443 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006283 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021443 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006372 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010710 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005896 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021556 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021556 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010607 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007072 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008259 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006164 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008623 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009499 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006202 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009964 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014484 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014484 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006372 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010446 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005779 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009083 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009083 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010446 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006283 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021443 | | 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | -0.005693 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007882 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007882 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006372 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021443 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010710 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012533 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011824 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013615 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006547 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.012083 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015804 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008549 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007932 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018383 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012002 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008170 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006467 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005925 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018037 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005840 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020166 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008549 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011824 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005925 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012533 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018037 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.012083 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007933 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020166 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012003 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008170 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006467 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005840 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013615 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018383 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006547 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.005603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8545 % Double Excitation Contribution : 3.1455 % ||T1||/||T2|| : 5.5490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690555 | | 7 2 | 1 1 | 4 | | 0.690555 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040903 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064983 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040903 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0230 % Double Excitation Contribution : 99.9770 % ||T1||/||T2|| : 0.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.008550 | | 6 3 | 2 1 | 8 | | -0.006479 | | 7 2 | 1 1 | 4 | | -0.008550 | | 7 2 | 2 1 | 5 | | 0.006479 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683132 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.003034 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4148863000 11.2896305127 2 0.4483854388 12.2011884496 3 0.9228164702 25.1111135272 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.819086749989296 @@ 8 2 -108.785587611177348 @@ 8 3 -108.311156579738139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0863 % / 0.4299 % ||T1||/||T2|| : 13.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696426 | | 7 2 | 1 1 | 4 | | 0.696427 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003886 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003886 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004535 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005132 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004534 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005132 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003622 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005291 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006654 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008304 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008552 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003979 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003279 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007100 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003999 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003279 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003622 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006027 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008305 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003815 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008552 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005291 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006654 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003132 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007100 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003999 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003979 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005058 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004432 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005058 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004432 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011073 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003242 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004568 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003479 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005494 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003485 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003599 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007233 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003924 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004364 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004639 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003037 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005140 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003609 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003179 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003028 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005601 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003967 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003377 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004125 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005209 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004453 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005777 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.003988 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003550 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005404 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002990 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003264 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011815 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003626 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004423 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003163 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010426 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003016 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003730 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005057 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003242 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004568 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003479 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011073 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005495 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003485 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003599 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003923 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003609 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004364 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004639 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003037 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005140 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003179 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007233 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003016 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005209 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005601 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004453 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003028 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003730 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003265 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011814 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003550 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005404 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003163 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002990 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010426 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003625 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004423 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003967 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005777 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003377 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004125 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.003988 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005057 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004630 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006481 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005440 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006747 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003378 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003321 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.005717 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005211 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008025 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003199 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004241 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003657 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006184 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006005 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004334 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003174 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004257 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005480 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006308 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003160 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009936 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003199 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004241 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004257 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006027 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003815 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005440 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005479 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004630 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006481 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006308 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.005717 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003656 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003132 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009936 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006005 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004334 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003174 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003160 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006747 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006184 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003378 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003321 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005211 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0985 % Double Excitation Contribution (+/-): 0.1090 % / 0.7925 % ||T1||/||T2|| : 10.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697067 | | 7 2 | 1 1 | 4 | | -0.697067 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020743 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032926 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020743 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5186 % Double Excitation Contribution (+/-): 0.3796 % / 98.1019 % ||T1||/||T2|| : 0.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.076277 | | 8 1 | 1 3 | 3 | | 0.096658 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687963 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.024646 Printed all double excitations greater than 0.198476 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2339730499867159 Iter. 1: Coupled cluster CC3 energy : -109.2442120759509976 Iter. 2: Coupled cluster CC3 energy : -109.2436980173536369 Iter. 3: Coupled cluster CC3 energy : -109.2440075888260793 Iter. 4: Coupled cluster CC3 energy : -109.2440203249557555 Iter. 5: Coupled cluster CC3 energy : -109.2440218396346694 Iter. 6: Coupled cluster CC3 energy : -109.2440233075023599 Iter. 7: Coupled cluster CC3 energy : -109.2440237178636835 Iter. 8: Coupled cluster CC3 energy : -109.2440238218526218 Iter. 9: Coupled cluster CC3 energy : -109.2440238297315176 CC3 energy converged to within 0.10D-07 is -109.244023829732 Final 2-norm of the CC vector function: 1.65700270D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2339730500 Total CC3 energy: -109.2440238297 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.957652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8235313816 22.4094288347 2 0.8346069209 22.7108095901 3 0.9484438003 25.8084686506 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.420492448093398 @@ 1 2 -108.409416908788032 @@ 1 3 -108.295580029463707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3926 % Double Excitation Contribution : 97.6074 % ||T1||/||T2|| : 0.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.076388 | | 5 5 | 1 2 | 26 | | -0.125710 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249503 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249507 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586662 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586671 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.030936 Printed all double excitations greater than 0.197593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9384 % Double Excitation Contribution : 97.0616 % ||T1||/||T2|| : 0.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.069312 | | 3 3 | 1 1 | 18 | | -0.069313 | | 5 5 | 1 2 | 26 | | 0.133235 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350038 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350038 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.034284 Printed all double excitations greater than 0.197040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9784 % Double Excitation Contribution : 13.0216 % ||T1||/||T2|| : 2.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.250514 | | 2 2 | 1 1 | 16 | | -0.202566 | | 3 3 | 1 1 | 18 | | -0.202565 | | 5 5 | 1 2 | 26 | | 0.848983 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124285 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124284 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078378 | | 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.091065 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078387 | | 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.091065 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186524 Printed all double excitations greater than 0.072171 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= 0.948444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.823791 22.416504 2 0.834806 22.716223 3 0.948477 25.809360 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.295547284970354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4041 % Double Excitation Contribution : 97.5959 % ||T1||/||T2|| : 0.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.076497 | | 5 5 | 1 2 | 26 | | -0.126088 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249745 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249753 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586533 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586552 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.031010 Printed all double excitations greater than 0.197581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9466 % Double Excitation Contribution : 97.0534 % ||T1||/||T2|| : 0.1742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.069385 | | 3 3 | 1 1 | 18 | | -0.069385 | | 5 5 | 1 2 | 26 | | 0.133438 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350084 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350084 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.034331 Printed all double excitations greater than 0.197031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0099 % Double Excitation Contribution : 12.9901 % ||T1||/||T2|| : 2.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.250662 | | 2 2 | 1 1 | 16 | | -0.202609 | | 3 3 | 1 1 | 18 | | -0.202610 | | 5 5 | 1 2 | 26 | | 0.849101 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124188 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124186 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078388 | | 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.090987 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078466 | | 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.090988 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.186558 Printed all double excitations greater than 0.072084 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= 0.834806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826857 22.499921 2 0.837182 22.780893 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= 0.837182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826797 22.498279 2 0.837138 22.779677 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.406886087769493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5528 % Double Excitation Contribution : 97.4472 % ||T1||/||T2|| : 0.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.077914 | | 5 5 | 1 2 | 26 | | -0.130811 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252452 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252464 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.585092 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.585119 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.031955 Printed all double excitations greater than 0.197431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0474 % Double Excitation Contribution : 96.9526 % ||T1||/||T2|| : 0.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.070352 | | 3 3 | 1 1 | 18 | | -0.070352 | | 5 5 | 1 2 | 26 | | 0.135833 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350599 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350600 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.034913 Printed all double excitations greater than 0.196929 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827063 22.505529 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827057 22.505356 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.416967197740519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5615 % Double Excitation Contribution : 97.4385 % ||T1||/||T2|| : 0.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.078005 | | 5 5 | 1 2 | 26 | | -0.131059 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252640 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252655 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.584953 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.584986 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.032009 Printed all double excitations greater than 0.197422 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.008025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8381959543 22.8084721570 2 0.8720809565 23.7305299695 3 0.9605943006 26.1391005836 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.405827875382471 @@ 1 2 -108.371942873233166 @@ 1 3 -108.283429529128910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7178 % Double Excitation Contribution (+/-): 0.0685 % / 99.2136 % ||T1||/||T2|| : 0.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.058336 | | 3 3 | 1 1 | 18 | | 0.058334 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.016945 Printed all double excitations greater than 0.199281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4543 % Double Excitation Contribution (+/-): 0.1590 % / 1.3867 % ||T1||/||T2|| : 7.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.419033 | | 1 1 | 2 3 | 12 | | 0.337428 | | 5 5 | 1 2 | 26 | | 0.816413 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040262 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040262 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045374 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9277 % Double Excitation Contribution (+/-): 0.8313 % / 1.2410 % ||T1||/||T2|| : 6.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.785624 | | 1 1 | 2 3 | 12 | | -0.425608 | | 2 2 | 1 1 | 16 | | -0.270344 | | 3 3 | 1 1 | 18 | | -0.270342 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.065451 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045777 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028791 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= 0.960594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839237 22.836794 2 0.872137 23.732060 3 0.960622 26.139844 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.283402212940175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7260 % Double Excitation Contribution (+/-): 0.0685 % / 99.2055 % ||T1||/||T2|| : 0.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.058684 | | 3 3 | 1 1 | 18 | | 0.058684 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.017042 Printed all double excitations greater than 0.199273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.1586 % / 1.3820 % ||T1||/||T2|| : 7.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.418946 | | 1 1 | 2 3 | 12 | | 0.337371 | | 5 5 | 1 2 | 26 | | 0.816522 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040152 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040152 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045263 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9561 % Double Excitation Contribution (+/-): 0.8042 % / 1.2397 % ||T1||/||T2|| : 6.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.786157 | | 1 1 | 2 3 | 12 | | -0.425792 | | 2 2 | 1 1 | 16 | | -0.269588 | | 3 3 | 1 1 | 18 | | -0.269586 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.063591 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045757 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028593 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= 0.872137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841103 22.887574 2 0.872241 23.734897 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= 0.872241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841101 22.887516 2 0.872241 23.734897 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.371782395279908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7426 % Double Excitation Contribution (+/-): 0.0684 % / 99.1889 % ||T1||/||T2|| : 0.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.059382 | | 3 3 | 1 1 | 18 | | 0.059383 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.017235 Printed all double excitations greater than 0.199256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.1581 % / 1.3717 % ||T1||/||T2|| : 8.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.418856 | | 1 1 | 2 3 | 12 | | 0.337326 | | 5 5 | 1 2 | 26 | | 0.816667 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039930 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039930 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.044985 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.044985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841735 22.904787 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841723 22.904440 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.402301135385741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7483 % Double Excitation Contribution (+/-): 0.0684 % / 99.1833 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.059619 | | 3 3 | 1 1 | 18 | | 0.059619 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.017301 Printed all double excitations greater than 0.199250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.998900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5395908131 14.6830129309 2 0.8541550944 23.2427424477 3 0.9250502066 25.1718965848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.704433016651166 @@ 2 2 -108.389868735366250 @@ 2 3 -108.318973623151550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6006 % Double Excitation Contribution : 16.3994 % ||T1||/||T2|| : 2.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.905344 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.289449 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.166812 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9082 % Double Excitation Contribution : 91.0918 % ||T1||/||T2|| : 0.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.116610 | | 6 5 | 1 2 | 16 | | 0.269684 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.570353 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200844 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.693413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.059693 Printed all double excitations greater than 0.190884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2168 % Double Excitation Contribution : 97.7832 % ||T1||/||T2|| : 0.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.041755 | | 2 1 | 1 3 | 5 | | -0.121519 | | 6 5 | 1 2 | 16 | | 0.068880 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434539 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212087 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.029778 Printed all double excitations greater than 0.197771 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= 0.925050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539770 14.687885 2 0.856430 23.304657 3 0.927153 25.229114 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= 0.927153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539766 14.687775 2 0.856373 23.303096 3 0.927095 25.227530 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.316929149925002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7633 % Double Excitation Contribution : 16.2367 % ||T1||/||T2|| : 2.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.906247 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.287786 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165774 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.183045 Printed all double excitations greater than 0.080590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8643 % Double Excitation Contribution : 91.1357 % ||T1||/||T2|| : 0.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.118651 | | 6 5 | 1 2 | 16 | | 0.267958 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.571549 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200244 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.692549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.059546 Printed all double excitations greater than 0.190930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3256 % Double Excitation Contribution : 97.6744 % ||T1||/||T2|| : 0.1543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.042748 | | 2 1 | 1 3 | 5 | | -0.125559 | | 6 5 | 1 2 | 16 | | 0.068823 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434076 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211556 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.030500 Printed all double excitations greater than 0.197661 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= 0.856373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539932 14.692291 2 0.858447 23.359544 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= 0.858447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539928 14.692187 2 0.858393 23.358069 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.385630559628297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9081 % Double Excitation Contribution : 16.0919 % ||T1||/||T2|| : 2.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.907050 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.286300 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.164868 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.127270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.183203 Printed all double excitations greater than 0.080229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8272 % Double Excitation Contribution : 91.1728 % ||T1||/||T2|| : 0.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.120527 | | 6 5 | 1 2 | 16 | | 0.266400 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.572524 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.199823 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.691805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.059421 Printed all double excitations greater than 0.190969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540624 14.711122 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540623 14.711089 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.703401236048975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4731 % Double Excitation Contribution : 15.5269 % ||T1||/||T2|| : 2.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.910173 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.280403 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161329 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.124215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183819 Printed all double excitations greater than 0.078808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.947100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4480462041 12.1919574030 2 0.7785847245 21.1863680791 3 0.8434914919 22.9525710645 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.795977625652739 @@ 2 2 -108.465439105204950 @@ 2 3 -108.400532337810901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7953 % Double Excitation Contribution (+/-): 0.2833 % / 1.9215 % ||T1||/||T2|| : 6.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045065 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040545 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087786 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.044374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6216 % Double Excitation Contribution (+/-): 21.2406 % / 76.1378 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.034916 | | 2 1 | 1 3 | 5 | | -0.138144 | | 2 1 | 2 3 | 6 | | 0.040620 | | 4 3 | 1 1 | 12 | | -0.034916 | | 6 5 | 1 2 | 16 | | -0.049105 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576526 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447500 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.603238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.032383 Printed all double excitations greater than 0.197361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7613 % Double Excitation Contribution (+/-): 35.6001 % / 60.6386 % ||T1||/||T2|| : 0.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.189045 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580179 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.546516 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.038788 Printed all double excitations greater than 0.196203 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= 0.843491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448133 12.194308 2 0.781548 21.266991 3 0.847006 23.048202 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= 0.847006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448137 12.194415 2 0.781451 21.264368 3 0.846891 23.045073 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= 0.846891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448136 12.194411 2 0.781454 21.264453 3 0.846895 23.045175 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.397129203197451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8183 % Double Excitation Contribution (+/-): 0.2809 % / 1.9008 % ||T1||/||T2|| : 6.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978175 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044798 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040291 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087112 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6957 % Double Excitation Contribution (+/-): 20.9763 % / 76.3280 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.035045 | | 2 1 | 1 3 | 5 | | -0.140602 | | 2 1 | 2 3 | 6 | | 0.040685 | | 4 3 | 1 1 | 12 | | -0.035045 | | 6 5 | 1 2 | 16 | | -0.049254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576072 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.444620 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.032837 Printed all double excitations greater than 0.197286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6941 % Double Excitation Contribution (+/-): 35.7605 % / 60.5454 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.187198 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.581342 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.548198 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.038440 Printed all double excitations greater than 0.196271 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= 0.781454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448183 12.195675 2 0.783225 21.312638 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= 0.783225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448185 12.195741 2 0.783179 21.311394 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.460844490570253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8310 % Double Excitation Contribution (+/-): 0.2798 % / 1.8892 % ||T1||/||T2|| : 6.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978247 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044669 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040172 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086736 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7408 % Double Excitation Contribution (+/-): 20.8214 % / 76.4378 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.035119 | | 2 1 | 1 3 | 5 | | -0.142096 | | 2 1 | 2 3 | 6 | | 0.040739 | | 4 3 | 1 1 | 12 | | -0.035119 | | 6 5 | 1 2 | 16 | | -0.049320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.575895 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.442920 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.606815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.033111 Printed all double excitations greater than 0.197240 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448467 12.203420 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448468 12.203428 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.795556106027504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.2734 % / 1.8360 % ||T1||/||T2|| : 6.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978575 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043958 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039479 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.084970 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.042795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.998900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5395908131 14.6830129309 2 0.8541550944 23.2427424477 3 0.9250502066 25.1718965848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.704433016651166 @@ 3 2 -108.389868735366250 @@ 3 3 -108.318973623151550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6006 % Double Excitation Contribution : 16.3994 % ||T1||/||T2|| : 2.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.905344 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.166812 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.289449 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9082 % Double Excitation Contribution : 91.0918 % ||T1||/||T2|| : 0.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.116610 | | 7 5 | 1 2 | 16 | | 0.269684 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.570353 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.693413 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.059693 Printed all double excitations greater than 0.190884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2168 % Double Excitation Contribution : 97.7832 % ||T1||/||T2|| : 0.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.041755 | | 3 1 | 1 3 | 5 | | -0.121519 | | 7 5 | 1 2 | 16 | | 0.068880 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212087 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434539 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.029778 Printed all double excitations greater than 0.197771 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= 0.925050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539770 14.687885 2 0.856430 23.304657 3 0.927153 25.229114 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= 0.927153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539766 14.687775 2 0.856373 23.303096 3 0.927095 25.227530 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.316929149925002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7633 % Double Excitation Contribution : 16.2367 % ||T1||/||T2|| : 2.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.906247 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165774 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.287786 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.183045 Printed all double excitations greater than 0.080590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8643 % Double Excitation Contribution : 91.1357 % ||T1||/||T2|| : 0.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.118651 | | 7 5 | 1 2 | 16 | | 0.267958 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.571549 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.692549 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.059546 Printed all double excitations greater than 0.190930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3256 % Double Excitation Contribution : 97.6744 % ||T1||/||T2|| : 0.1543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.042748 | | 3 1 | 1 3 | 5 | | -0.125559 | | 7 5 | 1 2 | 16 | | 0.068823 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211556 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434076 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.030500 Printed all double excitations greater than 0.197661 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= 0.856373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539932 14.692291 2 0.858447 23.359544 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= 0.858447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539928 14.692187 2 0.858393 23.358069 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.385630559628297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9081 % Double Excitation Contribution : 16.0919 % ||T1||/||T2|| : 2.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.907050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.164868 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.286300 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.127270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.183203 Printed all double excitations greater than 0.080229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8272 % Double Excitation Contribution : 91.1728 % ||T1||/||T2|| : 0.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.120527 | | 7 5 | 1 2 | 16 | | 0.266400 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.572524 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.691805 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.199823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.059421 Printed all double excitations greater than 0.190969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540624 14.711122 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540623 14.711089 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.703401236048975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4731 % Double Excitation Contribution : 15.5269 % ||T1||/||T2|| : 2.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.910173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161329 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.280403 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.124215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183819 Printed all double excitations greater than 0.078808 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.947100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4480462041 12.1919574030 2 0.7785847245 21.1863680791 3 0.8434914919 22.9525710645 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.795977625652739 @@ 3 2 -108.465439105204950 @@ 3 3 -108.400532337810901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7953 % Double Excitation Contribution (+/-): 0.2833 % / 1.9215 % ||T1||/||T2|| : 6.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087786 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045065 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040545 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.044374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6216 % Double Excitation Contribution (+/-): 21.2406 % / 76.1378 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.034916 | | 3 1 | 1 3 | 5 | | -0.138144 | | 3 1 | 2 3 | 6 | | 0.040620 | | 4 2 | 1 1 | 7 | | -0.034916 | | 7 5 | 1 2 | 16 | | -0.049105 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576526 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447500 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.603238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.032383 Printed all double excitations greater than 0.197361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7613 % Double Excitation Contribution (+/-): 35.6001 % / 60.6386 % ||T1||/||T2|| : 0.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.189045 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.546516 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580179 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.038788 Printed all double excitations greater than 0.196203 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= 0.843491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448133 12.194308 2 0.781548 21.266991 3 0.847006 23.048202 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= 0.847006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448137 12.194415 2 0.781451 21.264368 3 0.846891 23.045073 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= 0.846891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448136 12.194411 2 0.781454 21.264453 3 0.846895 23.045175 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.397129203197451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8183 % Double Excitation Contribution (+/-): 0.2809 % / 1.9008 % ||T1||/||T2|| : 6.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978175 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087112 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044798 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040291 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6957 % Double Excitation Contribution (+/-): 20.9763 % / 76.3280 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.035045 | | 3 1 | 1 3 | 5 | | -0.140602 | | 3 1 | 2 3 | 6 | | 0.040685 | | 4 2 | 1 1 | 7 | | -0.035045 | | 7 5 | 1 2 | 16 | | -0.049254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576072 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.444620 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.032837 Printed all double excitations greater than 0.197286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6941 % Double Excitation Contribution (+/-): 35.7605 % / 60.5454 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.187198 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.548198 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.581342 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.038440 Printed all double excitations greater than 0.196271 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= 0.781454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448183 12.195675 2 0.783225 21.312638 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= 0.783225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448185 12.195741 2 0.783179 21.311394 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.460844490570253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8310 % Double Excitation Contribution (+/-): 0.2798 % / 1.8892 % ||T1||/||T2|| : 6.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978247 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086736 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044669 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040172 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7408 % Double Excitation Contribution (+/-): 20.8214 % / 76.4378 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.035119 | | 3 1 | 1 3 | 5 | | -0.142096 | | 3 1 | 2 3 | 6 | | 0.040739 | | 4 2 | 1 1 | 7 | | -0.035119 | | 7 5 | 1 2 | 16 | | -0.049320 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.575895 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.442920 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.606815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.033111 Printed all double excitations greater than 0.197240 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448467 12.203420 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448468 12.203428 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.795556106027504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.2734 % / 1.8360 % ||T1||/||T2|| : 6.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978575 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.084970 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043958 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039479 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.042795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.048976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7932275161 21.5848187074 2 0.9794656348 26.6526157077 3 0.9893595454 26.9218427114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.450796313598858 @@ 4 2 -108.264558194980253 @@ 4 3 -108.254664284341956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2362 % Double Excitation Contribution : 99.7638 % ||T1||/||T2|| : 0.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.043248 | | 8 5 | 1 2 | 9 | | 0.021554 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.394426 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.895526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.009721 Printed all double excitations greater than 0.199764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6976 % Double Excitation Contribution : 98.3024 % ||T1||/||T2|| : 0.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.089612 | | 3 2 | 1 1 | 4 | | 0.089612 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.307624 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.237587 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.598157 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.237587 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.598157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.026059 Printed all double excitations greater than 0.198295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4467 % Double Excitation Contribution : 81.5533 % ||T1||/||T2|| : 0.4756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.299842 | | 3 2 | 1 1 | 4 | | 0.299842 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.595410 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.595410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.085899 Printed all double excitations greater than 0.180614 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= 0.989360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795100 21.635762 2 0.981406 26.705413 3 0.990339 26.948498 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= 0.990339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795070 21.634946 2 0.981375 26.704576 3 0.990324 26.948074 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.253700305560827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2379 % Double Excitation Contribution : 99.7621 % ||T1||/||T2|| : 0.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.043355 | | 8 5 | 1 2 | 9 | | 0.021711 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396667 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009755 Printed all double excitations greater than 0.199762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9464 % Double Excitation Contribution : 98.0536 % ||T1||/||T2|| : 0.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.096197 | | 3 2 | 1 1 | 4 | | 0.096197 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302933 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230518 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.600865 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230518 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.600865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.027903 Printed all double excitations greater than 0.198044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7455 % Double Excitation Contribution : 81.2545 % ||T1||/||T2|| : 0.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.302373 | | 3 2 | 1 1 | 4 | | 0.302373 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.596810 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.596810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.086592 Printed all double excitations greater than 0.180283 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= 0.981375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795344 21.642413 2 0.981659 26.712298 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= 0.981659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795335 21.642178 2 0.981650 26.712057 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.262373782761586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2381 % Double Excitation Contribution : 99.7619 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.043368 | | 8 5 | 1 2 | 9 | | 0.021733 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396950 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009760 Printed all double excitations greater than 0.199762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9586 % Double Excitation Contribution : 98.0414 % ||T1||/||T2|| : 0.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.096512 | | 3 2 | 1 1 | 4 | | 0.096512 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302154 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230485 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.601011 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230485 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.601011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.027990 Printed all double excitations greater than 0.198032 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800650 21.786790 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800508 21.782932 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800512 21.783035 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.443511983498368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2427 % Double Excitation Contribution : 99.7573 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.043671 | | 8 5 | 1 2 | 9 | | 0.022147 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.402769 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.891851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009853 Printed all double excitations greater than 0.199757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.968563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7631727468 20.7669868321 2 0.8390639160 22.8320905963 3 0.8901754107 24.2229051145 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.480851082917070 @@ 4 2 -108.404959913684351 @@ 4 3 -108.353848419044127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.5659 % / 99.4320 % ||T1||/||T2|| : 0.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.002998 | | 2 3 | 2 1 | 7 | | 0.001118 | | 3 2 | 1 1 | 4 | | -0.002998 | | 3 2 | 2 1 | 5 | | -0.001118 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.389436 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.892972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.000905 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7249 % Double Excitation Contribution (+/-): 0.0685 % / 99.2065 % ||T1||/||T2|| : 0.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.058636 | | 3 2 | 1 1 | 4 | | -0.058636 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502148 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462973 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502148 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.017029 Printed all double excitations greater than 0.199274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1762 % Double Excitation Contribution (+/-): 0.2486 % / 97.5752 % ||T1||/||T2|| : 0.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.101376 | | 3 2 | 1 1 | 4 | | -0.101376 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492383 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.448337 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492383 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.029504 Printed all double excitations greater than 0.197812 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= 0.890175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765582 20.832535 2 0.840730 22.877425 3 0.892237 24.278998 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= 0.892237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765520 20.830857 2 0.840687 22.876266 3 0.892185 24.277602 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.351838348870345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0019 % Double Excitation Contribution (+/-): 0.5675 % / 99.4306 % ||T1||/||T2|| : 0.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.002844 | | 2 3 | 2 1 | 7 | | 0.001130 | | 3 2 | 1 1 | 4 | | -0.002844 | | 3 2 | 2 1 | 5 | | -0.001130 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.392139 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.000866 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7390 % Double Excitation Contribution (+/-): 0.0684 % / 99.1925 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.059231 | | 3 2 | 1 1 | 4 | | -0.059231 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502037 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462917 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502037 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.017193 Printed all double excitations greater than 0.199260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2549 % Double Excitation Contribution (+/-): 0.2458 % / 97.4993 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.103238 | | 3 2 | 1 1 | 4 | | -0.103238 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493552 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.447545 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493552 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.447545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.030032 Printed all double excitations greater than 0.197732 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= 0.840687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767033 20.872025 2 0.841744 22.905012 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= 0.841744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767002 20.871195 2 0.841723 22.904435 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.402301302669841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0018 % Double Excitation Contribution (+/-): 0.5684 % / 99.4298 % ||T1||/||T2|| : 0.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.002766 | | 2 3 | 2 1 | 7 | | 0.001134 | | 3 2 | 1 1 | 4 | | -0.002766 | | 3 2 | 2 1 | 5 | | -0.001134 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.393734 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.000845 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7482 % Double Excitation Contribution (+/-): 0.0684 % / 99.1833 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.059616 | | 3 2 | 1 1 | 4 | | -0.059616 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.501981 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462868 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501981 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.017300 Printed all double excitations greater than 0.199250 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769102 20.928333 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769044 20.926764 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.474979368537518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0017 % Double Excitation Contribution (+/-): 0.5697 % / 99.4287 % ||T1||/||T2|| : 0.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.002644 | | 2 3 | 2 1 | 7 | | 0.001143 | | 3 2 | 1 1 | 4 | | -0.002644 | | 3 2 | 2 1 | 5 | | -0.001143 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.395919 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.890351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.000815 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.847691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4647930360 12.6476618812 2 0.6684980734 18.1907579192 3 0.8452096181 22.9993236568 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.779230793712074 @@ 5 2 -108.575525756319138 @@ 5 3 -108.398814211604801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4114 % Double Excitation Contribution : 3.5886 % ||T1||/||T2|| : 5.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689333 | | 7 3 | 1 1 | 22 | | 0.689333 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5715 % Double Excitation Contribution : 3.4285 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.674215 | | 7 3 | 1 1 | 22 | | 0.674215 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7209 % Double Excitation Contribution : 7.2791 % ||T1||/||T2|| : 3.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.955558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101419 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101419 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060134 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060134 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 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= 0.845210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464804 12.647973 2 0.668523 18.191442 3 0.845209 22.999319 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.398814377847287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4114 % Double Excitation Contribution : 3.5886 % ||T1||/||T2|| : 5.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689333 | | 7 3 | 1 1 | 22 | | 0.689333 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5715 % Double Excitation Contribution : 3.4285 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.674215 | | 7 3 | 1 1 | 22 | | 0.674215 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7209 % Double Excitation Contribution : 7.2791 % ||T1||/||T2|| : 3.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.955558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101420 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101420 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060133 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060133 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 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= 0.668523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465589 12.669312 2 0.670249 18.238409 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= 0.670249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465582 12.669123 2 0.670234 18.238003 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.573789520064352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4468 % Double Excitation Contribution : 3.5532 % ||T1||/||T2|| : 5.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689441 | | 7 3 | 1 1 | 22 | | 0.689441 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043772 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.076895 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043772 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5993 % Double Excitation Contribution : 3.4007 % ||T1||/||T2|| : 5.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.674137 | | 7 3 | 1 1 | 22 | | 0.674137 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047072 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.068172 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047072 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036882 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466369 12.690540 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466366 12.690466 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.777657764771888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4809 % Double Excitation Contribution : 3.5191 % ||T1||/||T2|| : 5.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689546 | | 7 3 | 1 1 | 22 | | 0.689546 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043615 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.075931 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043615 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.075931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037519 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.795197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648350926 9.9276678785 2 0.4119501924 11.2097349595 3 0.7896890167 21.4885312400 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.879188737112358 @@ 5 2 -108.832073637377107 @@ 5 3 -108.454334813024914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1287 % / 0.3892 % ||T1||/||T2|| : 13.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694145 | | 7 3 | 1 1 | 22 | | 0.694145 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007473 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007473 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003369 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012244 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007473 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007473 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003369 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012244 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4563 % Double Excitation Contribution (+/-): 0.0931 % / 0.4505 % ||T1||/||T2|| : 13.5256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696743 | | 7 3 | 1 1 | 22 | | 0.696743 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1293 % Double Excitation Contribution (+/-): 0.3157 % / 3.5551 % ||T1||/||T2|| : 4.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.952776 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102249 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039348 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= 0.789689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364844 9.927905 2 0.411964 11.210120 3 0.789694 21.488671 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.454329684629315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1287 % / 0.3892 % ||T1||/||T2|| : 13.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694145 | | 7 3 | 1 1 | 22 | | 0.694145 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007472 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007472 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003370 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012243 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007472 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007472 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003370 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012243 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4563 % Double Excitation Contribution (+/-): 0.0931 % / 0.4505 % ||T1||/||T2|| : 13.5256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696743 | | 7 3 | 1 1 | 22 | | 0.696743 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1303 % Double Excitation Contribution (+/-): 0.3155 % / 3.5542 % ||T1||/||T2|| : 4.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.952785 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046544 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046544 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102238 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039343 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= 0.411964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365473 9.945031 2 0.412909 11.235814 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= 0.412909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365472 9.944999 2 0.412907 11.235763 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.831117118438982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1281 % / 0.3866 % ||T1||/||T2|| : 13.9022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694099 | | 7 3 | 1 1 | 22 | | 0.694099 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004629 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004629 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003659 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003659 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004091 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003496 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003120 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005745 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011150 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008863 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006541 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004037 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003169 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003274 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005498 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008249 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004091 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003496 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003120 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005745 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003274 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005498 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008249 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010646 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008863 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003522 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009986 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011150 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006541 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004037 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003169 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005157 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004507 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005157 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004507 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003412 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011143 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011143 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006000 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003495 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003339 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004266 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003579 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004356 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003227 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005235 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003162 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002916 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003117 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005902 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004217 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005546 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003302 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012141 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003664 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004568 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003463 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003150 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010854 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010854 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007989 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005218 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011143 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003412 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011143 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006000 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003495 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003339 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004266 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004356 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003227 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005235 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003579 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003162 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003117 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003150 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003302 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012141 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004217 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005546 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003463 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005902 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010854 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003664 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004568 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002916 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007989 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010854 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005218 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003496 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003496 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010646 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003522 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.0924 % / 0.4484 % ||T1||/||T2|| : 13.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696717 | | 7 3 | 1 1 | 22 | | 0.696717 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004474 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005089 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004474 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005089 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003813 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003813 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004427 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003700 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003239 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006527 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010976 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013014 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004124 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003131 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003021 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006128 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004315 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003221 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003448 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003373 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005306 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008155 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013797 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004375 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003084 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004427 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003700 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003239 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006527 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003448 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003373 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005306 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008155 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003235 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013797 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003084 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007040 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004375 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004195 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013014 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010976 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004124 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003131 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003021 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006128 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004315 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003221 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004960 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004335 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004960 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004335 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011345 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003522 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004707 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005738 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003664 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003643 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004167 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003738 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004468 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004735 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003267 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005184 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007353 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005541 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003102 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005278 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004509 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004000 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006048 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003721 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005795 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003782 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012679 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003709 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004637 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003169 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002996 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003752 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003319 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004112 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005134 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004707 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003405 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011345 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003522 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005738 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003664 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003643 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004167 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004468 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004735 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003267 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005184 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003738 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007353 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003102 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003319 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005278 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005541 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004509 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004000 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004112 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003782 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012679 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003721 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005795 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003169 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006048 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003709 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004637 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002996 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003752 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010634 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005134 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004707 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006690 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003206 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004400 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004071 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004043 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006930 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003566 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004707 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006690 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003206 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004400 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007040 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004071 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003235 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003566 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004195 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004043 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365544 9.946969 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.878479433528000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.1280 % / 0.3864 % ||T1||/||T2|| : 13.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694097 | | 7 3 | 1 1 | 22 | | 0.694097 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004627 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005071 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004627 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005071 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003657 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003657 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004086 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003494 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003118 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005739 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011144 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008859 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006540 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004038 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003168 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003272 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005497 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008244 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004086 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003494 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003118 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005739 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003272 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005497 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008244 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010640 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008859 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003521 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009985 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011144 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006540 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004038 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003168 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005155 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004508 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005155 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004508 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003409 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011140 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011140 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005997 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003493 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003338 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004263 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003577 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004353 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004658 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003225 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005234 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002915 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003115 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005901 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004214 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005544 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003300 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012133 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003663 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004566 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003460 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010852 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010852 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007985 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005217 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011140 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003409 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011140 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005997 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003493 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003338 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004263 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004353 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004658 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003225 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005234 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003577 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003115 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003300 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012133 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004214 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005544 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003460 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005901 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010852 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003663 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004566 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002915 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007985 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010852 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005217 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003494 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003494 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010640 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003521 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002869 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.016745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4055623424 11.0359127204 2 0.9219640989 25.0879193237 3 0.9528315340 25.9278649591 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.838461487321510 @@ 6 2 -108.322059730803403 @@ 6 3 -108.291192295727882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0283 % Double Excitation Contribution : 6.9717 % ||T1||/||T2|| : 3.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955538 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054523 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170315 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108626 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4644 % Double Excitation Contribution : 17.5356 % ||T1||/||T2|| : 2.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.877787 | | 6 1 | 1 2 | 4 | | 0.200796 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.291671 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102183 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.154501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.181620 Printed all double excitations greater than 0.083751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1039 % Double Excitation Contribution : 65.8961 % ||T1||/||T2|| : 0.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.124359 | | 5 2 | 1 1 | 10 | | 0.391531 | | 6 1 | 1 2 | 4 | | -0.392224 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.543572 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180014 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.507951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.116797 Printed all double excitations greater than 0.162353 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= 0.952832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405627 11.037680 2 0.922400 25.099769 3 0.954248 25.966399 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= 0.954248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405626 11.037657 2 0.922391 25.099525 3 0.954217 25.965575 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.289806477644831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0636 % Double Excitation Contribution : 6.9364 % ||T1||/||T2|| : 3.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054461 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169784 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108249 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1779 % Double Excitation Contribution : 16.8221 % ||T1||/||T2|| : 2.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.883137 | | 6 1 | 1 2 | 4 | | 0.195964 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.283158 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103051 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.147475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.182404 Printed all double excitations greater than 0.082029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6415 % Double Excitation Contribution : 66.3585 % ||T1||/||T2|| : 0.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.125944 | | 5 2 | 1 1 | 10 | | 0.379421 | | 6 1 | 1 2 | 4 | | -0.397298 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.547322 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180256 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.509023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.116003 Printed all double excitations greater than 0.162922 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= 0.922391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405659 11.038550 2 0.922595 25.105074 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= 0.922595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405659 11.038546 2 0.922593 25.105041 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.321430529794625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0804 % Double Excitation Contribution : 6.9196 % ||T1||/||T2|| : 3.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955814 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054442 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169528 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108062 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192956 Printed all double excitations greater than 0.052610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5006 % Double Excitation Contribution : 16.4994 % ||T1||/||T2|| : 2.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.885564 | | 6 1 | 1 2 | 4 | | 0.193661 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.279201 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.081385 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103383 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.144274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182757 Printed all double excitations greater than 0.081239 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406196 11.053163 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406196 11.053153 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.837827925704374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3041 % Double Excitation Contribution : 6.6959 % ||T1||/||T2|| : 3.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.956997 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054091 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166128 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105612 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.061162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.969158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496534498 9.5145543632 2 0.8843102796 24.0633067795 3 0.9025176960 24.5587557834 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.894370379919820 @@ 6 2 -108.359713550112787 @@ 6 3 -108.341506133686863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6099 % Double Excitation Contribution (+/-): 0.2657 % / 1.1244 % ||T1||/||T2|| : 8.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982485 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034510 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061380 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033813 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1496 % Double Excitation Contribution (+/-): 11.8406 % / 51.0098 % ||T1||/||T2|| : 0.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.579490 | | 6 1 | 1 2 | 4 | | -0.137353 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.472064 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.332672 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.499529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.121901 Printed all double excitations greater than 0.158556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7499 % Double Excitation Contribution (+/-): 0.7439 % / 5.5062 % ||T1||/||T2|| : 3.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.936414 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125907 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.071139 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.160377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193649 Printed all double excitations greater than 0.050000 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= 0.902518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349740 9.516908 2 0.885902 24.106611 3 0.903012 24.572209 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= 0.903012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349740 9.516908 2 0.885891 24.106328 3 0.903010 24.572141 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.341014223468079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.2647 % / 1.1199 % ||T1||/||T2|| : 8.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982513 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034431 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061196 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033713 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5270 % Double Excitation Contribution (+/-): 11.1391 % / 48.3339 % ||T1||/||T2|| : 0.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.609920 | | 6 1 | 1 2 | 4 | | -0.129114 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.460918 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.322429 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.484466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.127322 Printed all double excitations greater than 0.154237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2872 % Double Excitation Contribution (+/-): 0.8372 % / 5.8755 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.932902 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125589 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.077213 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.169512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051818 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= 0.885891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349760 9.517457 2 0.886281 24.116939 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= 0.886281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349760 9.517457 2 0.886275 24.116772 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.357748751028922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6165 % Double Excitation Contribution (+/-): 0.2645 % / 1.1190 % ||T1||/||T2|| : 8.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982519 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034415 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061160 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033693 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4322 % Double Excitation Contribution (+/-): 10.9535 % / 47.6143 % ||T1||/||T2|| : 0.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.617826 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.457871 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.319665 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.480335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.128736 Printed all double excitations greater than 0.153059 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350401 9.534895 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350401 9.534894 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.893622906950341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.2579 % / 1.0891 % ||T1||/||T2|| : 8.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982714 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033878 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059912 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032975 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.016745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4055623424 11.0359127204 2 0.9219640989 25.0879193237 3 0.9528315340 25.9278649591 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.838461487321524 @@ 7 2 -108.322059730803403 @@ 7 3 -108.291192295727882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0283 % Double Excitation Contribution : 6.9717 % ||T1||/||T2|| : 3.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955538 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054523 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170315 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108626 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4644 % Double Excitation Contribution : 17.5356 % ||T1||/||T2|| : 2.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.877787 | | 7 1 | 1 2 | 4 | | 0.200796 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.291671 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.154501 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.102183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.181620 Printed all double excitations greater than 0.083751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1039 % Double Excitation Contribution : 65.8961 % ||T1||/||T2|| : 0.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.124359 | | 5 3 | 1 1 | 11 | | 0.391531 | | 7 1 | 1 2 | 4 | | -0.392224 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.543572 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180014 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.507951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.116797 Printed all double excitations greater than 0.162353 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= 0.952832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405627 11.037680 2 0.922400 25.099769 3 0.954248 25.966399 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= 0.954248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405626 11.037657 2 0.922391 25.099525 3 0.954217 25.965575 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.289806477644831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0636 % Double Excitation Contribution : 6.9364 % ||T1||/||T2|| : 3.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054461 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169784 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108249 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1779 % Double Excitation Contribution : 16.8221 % ||T1||/||T2|| : 2.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.883137 | | 7 1 | 1 2 | 4 | | 0.195964 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.283158 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.147475 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.182404 Printed all double excitations greater than 0.082029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6415 % Double Excitation Contribution : 66.3585 % ||T1||/||T2|| : 0.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.125944 | | 5 3 | 1 1 | 11 | | 0.379421 | | 7 1 | 1 2 | 4 | | -0.397298 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.547322 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180256 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.509023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.116003 Printed all double excitations greater than 0.162922 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= 0.922391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405659 11.038550 2 0.922595 25.105074 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= 0.922595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405659 11.038546 2 0.922593 25.105041 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.321430529794625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0804 % Double Excitation Contribution : 6.9196 % ||T1||/||T2|| : 3.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955814 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054442 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169528 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108062 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192956 Printed all double excitations greater than 0.052610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5006 % Double Excitation Contribution : 16.4994 % ||T1||/||T2|| : 2.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.885564 | | 7 1 | 1 2 | 4 | | 0.193661 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.279201 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.081385 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.144274 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182757 Printed all double excitations greater than 0.081239 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406196 11.053163 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406196 11.053153 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.837827925704374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3041 % Double Excitation Contribution : 6.6959 % ||T1||/||T2|| : 3.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.956997 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054091 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166128 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105612 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.061162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.969158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496534498 9.5145543632 2 0.8843102796 24.0633067795 3 0.9025176960 24.5587557834 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.894370379919820 @@ 7 2 -108.359713550112787 @@ 7 3 -108.341506133686863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6099 % Double Excitation Contribution (+/-): 0.2657 % / 1.1244 % ||T1||/||T2|| : 8.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982485 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034510 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033813 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061380 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1496 % Double Excitation Contribution (+/-): 11.8406 % / 51.0098 % ||T1||/||T2|| : 0.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.579490 | | 7 1 | 1 2 | 4 | | -0.137353 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.472064 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.332672 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.499529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.121901 Printed all double excitations greater than 0.158556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7499 % Double Excitation Contribution (+/-): 0.7439 % / 5.5062 % ||T1||/||T2|| : 3.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.936414 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.071139 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.160377 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193649 Printed all double excitations greater than 0.050000 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= 0.902518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349740 9.516908 2 0.885902 24.106611 3 0.903012 24.572209 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= 0.903012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349740 9.516908 2 0.885891 24.106328 3 0.903010 24.572141 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.341014223468079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.2647 % / 1.1199 % ||T1||/||T2|| : 8.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982513 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034431 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033713 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061196 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5270 % Double Excitation Contribution (+/-): 11.1391 % / 48.3339 % ||T1||/||T2|| : 0.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.609920 | | 7 1 | 1 2 | 4 | | -0.129114 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.460918 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.322429 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.484466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.127322 Printed all double excitations greater than 0.154237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2872 % Double Excitation Contribution (+/-): 0.8372 % / 5.8755 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.932902 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.077213 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.169512 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051818 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= 0.885891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349760 9.517457 2 0.886281 24.116939 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= 0.886281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349760 9.517457 2 0.886275 24.116772 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.357748751028922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6165 % Double Excitation Contribution (+/-): 0.2645 % / 1.1190 % ||T1||/||T2|| : 8.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982519 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034415 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033693 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061160 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4322 % Double Excitation Contribution (+/-): 10.9535 % / 47.6143 % ||T1||/||T2|| : 0.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.617826 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.457871 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.319665 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.480335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.128736 Printed all double excitations greater than 0.153059 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350401 9.534895 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350401 9.534894 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.893622906950341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6530 % Double Excitation Contribution (+/-): 0.2579 % / 1.0891 % ||T1||/||T2|| : 8.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982714 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033878 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032975 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059912 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023212 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.102345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515285010 12.2867155213 2 0.4634322363 12.6106326380 3 1.0007387027 27.2314853329 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.792495328773754 @@ 8 2 -108.780591593403202 @@ 8 3 -108.243285127031783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution : 2.0103 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693788 | | 7 2 | 1 1 | 4 | | -0.693788 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006976 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006976 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008482 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009724 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008482 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009724 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012947 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008873 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015099 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014283 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010278 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020905 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013973 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014842 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007016 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013062 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008276 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007016 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012947 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008873 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020905 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015099 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014283 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013973 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013062 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008276 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014842 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009393 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008270 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009393 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008270 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022075 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006041 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022075 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011334 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007556 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008341 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014770 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006477 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008857 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009673 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006786 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014770 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010546 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005954 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009121 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007918 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007918 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006315 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010546 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009121 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021820 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006240 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021820 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006315 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010820 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006041 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022075 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022075 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011334 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007556 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008341 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006477 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008857 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009673 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006786 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014770 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014770 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006315 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010546 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005954 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009121 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009121 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010546 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006240 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021820 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007918 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007918 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006315 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021820 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010820 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012947 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010554 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013973 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006665 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014232 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016112 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008873 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009416 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018759 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012249 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008148 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006569 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009086 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017176 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005971 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006148 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020539 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008873 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010554 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009086 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012947 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017176 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014232 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009416 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020539 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012249 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008148 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006569 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005971 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006148 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013973 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018759 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006665 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.005671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3483 % Double Excitation Contribution : 3.6517 % ||T1||/||T2|| : 5.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689136 | | 7 2 | 1 1 | 4 | | 0.689136 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044180 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079699 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044180 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution : 99.9777 % ||T1||/||T2|| : 0.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.010439 | | 7 2 | 1 1 | 4 | | -0.010439 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682266 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.002988 Printed all double excitations greater than 0.199978 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.000739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451974 12.298849 2 0.464013 12.626448 3 1.003918 27.317987 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.003918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451962 12.298500 2 0.463997 12.625991 3 1.003822 27.315374 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.240202256935575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution : 2.0091 % ||T1||/||T2|| : 6.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693779 | | 7 2 | 1 1 | 4 | | -0.693779 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006980 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006980 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008484 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009729 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008484 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009729 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012940 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008865 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015124 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014325 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010300 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020933 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013964 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014836 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007022 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013055 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008278 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007022 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012940 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008865 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010300 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020933 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015124 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014325 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013964 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013055 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008278 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014836 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009400 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008278 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009400 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008278 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022065 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006037 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022065 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011312 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007544 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008338 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014762 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006468 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008854 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009670 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006768 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014762 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010542 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005948 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009122 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007917 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007917 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006316 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010542 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009122 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021811 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006241 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021811 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006316 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010821 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006037 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022065 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022065 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011312 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007544 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008338 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006468 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008854 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009670 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006768 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014762 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014762 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006316 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010542 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005948 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009122 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009122 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010542 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006241 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021811 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007917 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007917 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006316 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021811 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010821 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012940 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010607 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013964 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006656 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014172 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016096 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008865 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009374 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018738 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012236 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008144 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006566 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009009 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017216 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005955 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006131 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020519 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008865 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010607 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009009 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012940 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017216 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014172 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009374 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020519 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012236 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008144 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006566 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005955 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006131 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013964 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018738 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006656 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.005670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3755 % Double Excitation Contribution : 3.6245 % ||T1||/||T2|| : 5.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689220 | | 7 2 | 1 1 | 4 | | 0.689220 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044072 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078925 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044072 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.010325 | | 7 2 | 1 1 | 4 | | -0.010325 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682291 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.002949 Printed all double excitations greater than 0.199978 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= 0.463997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453838 12.349552 2 0.466374 12.690688 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= 0.466374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453831 12.349374 2 0.466366 12.690464 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.777657841515577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9976 % Double Excitation Contribution : 2.0024 % ||T1||/||T2|| : 6.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693750 | | 7 2 | 1 1 | 4 | | -0.693750 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.005660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4811 % Double Excitation Contribution : 3.5189 % ||T1||/||T2|| : 5.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689546 | | 7 2 | 1 1 | 4 | | 0.689546 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043620 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075922 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043620 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037518 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453866 12.350309 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.790158315252427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9976 % Double Excitation Contribution : 2.0024 % ||T1||/||T2|| : 6.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693750 | | 7 2 | 1 1 | 4 | | -0.693750 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.005660 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.922816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115703236 11.1993982036 2 0.4413894960 12.0108191623 3 0.8418752033 22.9085896147 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.832453506179036 @@ 8 2 -108.802634333715545 @@ 8 3 -108.402148626401001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4553 % Double Excitation Contribution (+/-): 0.0934 % / 0.4513 % ||T1||/||T2|| : 13.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696755 | | 7 2 | 1 1 | 4 | | 0.696755 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004472 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005083 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004472 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005083 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003710 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004965 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006407 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008295 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008501 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003975 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003207 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007242 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003207 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003710 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007164 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008295 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004241 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008501 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004965 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006407 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003256 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007242 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003975 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004950 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004321 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004950 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004321 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003428 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004720 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003526 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005783 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003688 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003649 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004148 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007373 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004195 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004474 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004744 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003304 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005187 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003744 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003110 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005533 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004003 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003313 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005288 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004513 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006078 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004050 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003780 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005848 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012810 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003725 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004665 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003175 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010663 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002997 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003758 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005139 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003428 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004720 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003526 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005783 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003688 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003649 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004148 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004195 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003744 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004474 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004744 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003304 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005187 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007373 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002997 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005288 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005533 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004513 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003110 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003758 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012810 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003780 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005848 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003175 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010663 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003725 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004665 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004003 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006078 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003313 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004050 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005139 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004714 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006710 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005014 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006948 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003466 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003393 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003333 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006623 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005328 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008185 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003208 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004418 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004173 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006302 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006158 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003228 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004445 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006902 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005938 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003148 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003051 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010204 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003208 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004418 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004445 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007164 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004241 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005014 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006902 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004714 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006710 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005938 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003333 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006623 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004172 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003256 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010204 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006158 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003228 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003148 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003051 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006948 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006302 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003466 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003393 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005328 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.002952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1188 % / 0.9434 % ||T1||/||T2|| : 9.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696877 | | 7 2 | 1 1 | 4 | | -0.696877 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022449 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040475 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022449 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1837 % Double Excitation Contribution (+/-): 0.4330 % / 98.3833 % ||T1||/||T2|| : 0.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.065017 | | 8 1 | 1 3 | 3 | | 0.087042 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688598 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.021760 Printed all double excitations greater than 0.198813 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= 0.841875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411820 11.206190 2 0.441777 12.021355 3 0.843703 22.958326 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= 0.843703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411815 11.206057 2 0.441770 12.021174 3 0.843663 22.957250 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.400360390079186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4560 % Double Excitation Contribution (+/-): 0.0932 % / 0.4508 % ||T1||/||T2|| : 13.5217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696751 | | 7 2 | 1 1 | 4 | | 0.696751 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004473 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005084 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004473 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005084 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003707 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004966 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006417 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008289 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008506 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003973 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003208 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007236 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003208 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003707 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007137 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008289 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004232 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008506 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004966 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006417 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003253 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007236 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003973 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004953 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004324 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004953 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004324 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011369 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003423 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004718 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003525 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005775 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003685 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003647 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007368 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004193 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004472 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004742 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003296 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005186 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003745 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003109 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005534 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004002 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003314 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005286 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004512 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006072 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004048 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003768 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005837 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003852 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012790 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003724 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004661 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003174 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010656 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003756 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005138 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003423 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004718 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003525 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011369 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005775 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003685 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003647 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004193 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003745 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004472 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004742 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003296 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005186 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007368 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005286 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005534 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004512 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003109 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003756 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003852 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012790 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003768 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005837 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003174 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010656 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003724 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004661 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004002 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006072 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003314 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004048 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005138 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004712 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006706 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005025 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006945 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003462 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003388 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003318 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006611 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005326 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008180 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004414 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004168 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006295 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006152 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003226 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004442 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006877 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005948 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003144 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003046 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010194 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004414 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004442 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007137 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004232 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005025 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006877 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004712 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006706 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005948 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003318 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006611 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004168 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003253 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010194 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006152 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003226 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003144 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003046 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006945 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006295 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003462 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003388 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005326 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.002950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9436 % Double Excitation Contribution (+/-): 0.1186 % / 0.9378 % ||T1||/||T2|| : 9.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696888 | | 7 2 | 1 1 | 4 | | -0.696889 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022398 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040191 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022398 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1894 % Double Excitation Contribution (+/-): 0.4313 % / 98.3793 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.065227 | | 8 1 | 1 3 | 3 | | 0.087219 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688579 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.021812 Printed all double excitations greater than 0.198807 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= 0.441770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412842 11.234008 2 0.443371 12.064738 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= 0.443371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412839 11.233920 2 0.443367 12.064621 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.800657145769705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0925 % / 0.4486 % ||T1||/||T2|| : 13.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696718 | | 7 2 | 1 1 | 4 | | 0.696718 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9677 % Double Excitation Contribution (+/-): 0.1177 % / 0.9147 % ||T1||/||T2|| : 9.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696935 | | 7 2 | 1 1 | 4 | | -0.696935 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022218 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039029 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022218 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020321 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412900 11.235579 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.831123898251263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0925 % / 0.4486 % ||T1||/||T2|| : 13.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696718 | | 7 2 | 1 1 | 4 | | 0.696718 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9340482108 Total MP2 energy: -109.2262756118 Total CC2 energy: -109.2294910583 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9541744 | 25.96441 | 209417.077 | 94.92 | | ^1Ag | 2 | 0.9938701 | 27.04458 | 218129.268 | 95.73 | | ^1Ag | 3 | 1.0767525 | 29.29992 | 236319.847 | 94.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8794328 | 23.93058 | 193013.185 | 99.26 | | ^3Ag | 2 | 0.9636686 | 26.22276 | 211500.802 | 98.72 | | ^3Ag | 3 | 1.0055315 | 27.36190 | 220688.659 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 | | ^1B3u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 | | ^1B3u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 | | ^3B3u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 | | ^3B3u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 | | ^1B2u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 | | ^1B2u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 | | ^3B2u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 | | ^3B2u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0804396 | 29.40026 | 237129.091 | 97.11 | | ^1B1g | 2 | 1.0835082 | 29.48376 | 237802.555 | 97.38 | | ^1B1g | 3 | 1.7027471 | 46.33410 | 373709.780 | 12.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0575526 | 28.77747 | 232105.970 | 99.30 | | ^3B1g | 2 | 1.0838607 | 29.49335 | 237879.918 | 99.19 | | ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4807931 | 13.08305 | 105521.894 | 98.21 | | ^1B1u | 2 | 0.6904422 | 18.78789 | 151534.547 | 97.90 | | ^1B1u | 3 | 0.8457340 | 23.01359 | 185617.152 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3776868 | 10.27738 | 82892.672 | 99.61 | | ^3B1u | 2 | 0.4221433 | 11.48710 | 92649.749 | 99.59 | | ^3B1u | 3 | 0.7988685 | 21.73832 | 175331.370 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 | | ^1B2g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 | | ^1B2g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 | | ^3B2g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 | | ^3B2g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 | | ^1B3g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 | | ^1B3g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 | | ^3B3g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 | | ^3B3g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4624085 | 12.58278 | 101486.935 | 98.58 | | ^1Au | 2 | 0.4807930 | 13.08304 | 105521.873 | 98.21 | | ^1Au | 3 | 1.2894304 | 35.08719 | 282997.252 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4221442 | 11.48713 | 92649.952 | 99.59 | | ^3Au | 2 | 0.4594739 | 12.50292 | 100842.859 | 99.44 | | ^3Au | 3 | 1.2727305 | 34.63276 | 279332.058 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2753166398 2 ^1Ag -108.2356209769 3 ^1Ag -108.1527385975 1 ^3Ag -108.3500582724 2 ^3Ag -108.2658224901 3 ^3Ag -108.2239595316 1 ^1B3u -108.6692090313 2 ^1B3u -108.2255126523 3 ^1B3u -108.1566525472 1 ^3B3u -108.7752525894 2 ^3B3u -108.2505093139 3 ^3B3u -108.1964765333 1 ^1B2u -108.6692090313 2 ^1B2u -108.2255126523 3 ^1B2u -108.1566525472 1 ^3B2u -108.7752525894 2 ^3B2u -108.2505093139 3 ^3B2u -108.1964765333 1 ^1B1g -108.1490514132 2 ^1B1g -108.1459828827 3 ^1B1g -107.5267439964 1 ^3B1g -108.1719384372 2 ^3B1g -108.1456303910 3 ^3B1g -107.5079617632 1 ^1B1u -108.7486979277 2 ^1B1u -108.5390488553 3 ^1B1u -108.3837570794 1 ^3B1u -108.8518042530 2 ^3B1u -108.8073477351 3 ^3B1u -108.4306225506 1 ^1B2g -108.8197157086 2 ^1B2g -108.2803445331 3 ^1B2g -108.1291518632 1 ^3B2g -108.8756047265 2 ^3B2g -108.3070130895 3 ^3B2g -108.1479059626 1 ^1B3g -108.8197157086 2 ^1B3g -108.2803445331 3 ^1B3g -108.1291518632 1 ^3B3g -108.8756047265 2 ^3B3g -108.3070130895 3 ^3B3g -108.1479059626 1 ^1Au -108.7670825531 2 ^1Au -108.7486980235 3 ^1Au -107.9400606913 1 ^3Au -108.8073468106 2 ^3Au -108.7700171809 3 ^3Au -107.9567605418 Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2294910583 Total CCSD energy: -109.2339730500 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9036674 | 24.59004 | 198332.070 | 24.90 | | ^1Ag | 2 | 0.9087851 | 24.72930 | 199455.274 | 3.49 | | ^1Ag | 3 | 0.9576516 | 26.05903 | 210180.234 | 85.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8745330 | 23.79725 | 191937.795 | 98.78 | | ^3Ag | 2 | 0.9615852 | 26.16606 | 211043.561 | 98.56 | | ^3Ag | 3 | 1.0080254 | 27.42977 | 221236.002 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 | | ^1B3u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 | | ^1B3u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 | | ^3B3u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 | | ^3B3u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 | | ^1B2u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 | | ^1B2u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 | | ^3B2u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 | | ^3B2u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8866155 | 24.12603 | 194589.599 | 0.33 | | ^1B1g | 2 | 1.0300011 | 28.02776 | 226059.115 | 60.72 | | ^1B1g | 3 | 1.0489764 | 28.54410 | 230223.711 | 78.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8570704 | 23.32207 | 188105.215 | 0.00 | | ^3B1g | 2 | 0.9120955 | 24.81938 | 200181.814 | 1.85 | | ^3B1g | 3 | 0.9685632 | 26.35595 | 212575.051 | 9.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4714213 | 12.82803 | 103465.014 | 96.85 | | ^1B1u | 2 | 0.6914883 | 18.81635 | 151764.135 | 97.01 | | ^1B1u | 3 | 0.8476911 | 23.06685 | 186046.693 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3660187 | 9.95988 | 80331.828 | 99.52 | | ^3B1u | 2 | 0.4148863 | 11.28963 | 91057.020 | 99.48 | | ^3B1u | 3 | 0.7951968 | 21.63840 | 174525.516 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 | | ^1B2g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 | | ^1B2g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 | | ^3B2g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 | | ^3B2g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 | | ^1B3g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 | | ^1B3g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 | | ^3B3g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 | | ^3B3g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4574800 | 12.44866 | 100405.258 | 98.04 | | ^1Au | 2 | 0.4714212 | 12.82802 | 103464.985 | 96.85 | | ^1Au | 3 | 1.1023445 | 29.99632 | 241936.656 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4148863 | 11.28963 | 91057.017 | 99.48 | | ^3Au | 2 | 0.4483854 | 12.20119 | 98409.228 | 99.10 | | ^3Au | 3 | 0.9228165 | 25.11111 | 202534.803 | 1.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3303056371 2 ^1Ag -108.3251879439 3 ^1Ag -108.2763214333 1 ^3Ag -108.3594400987 2 ^3Ag -108.2723878263 3 ^3Ag -108.2259476473 1 ^1B3u -108.6888531718 2 ^1B3u -108.2860805633 3 ^1B3u -108.2350729158 1 ^3B3u -108.7851132889 2 ^3B3u -108.3653894313 3 ^3B3u -108.2868726823 1 ^1B2u -108.6888531718 2 ^1B2u -108.2860805633 3 ^1B2u -108.2350729158 1 ^3B2u -108.7851132889 2 ^3B2u -108.3653894313 3 ^3B2u -108.2868726823 1 ^1B1g -108.3473575913 2 ^1B1g -108.2039719267 3 ^1B1g -108.1849966286 1 ^3B1g -108.3769026182 2 ^3B1g -108.3218775855 3 ^3B1g -108.2654098444 1 ^1B1u -108.7625517571 2 ^1B1u -108.5424847669 3 ^1B1u -108.3862819355 1 ^3B1u -108.8679543051 2 ^3B1u -108.8190867347 3 ^3B1u -108.4387762815 1 ^1B2g -108.8266088716 2 ^1B2g -108.3000537585 3 ^1B2g -108.2172284714 1 ^3B2g -108.8825428091 2 ^3B2g -108.3249564136 3 ^3B2g -108.2648150978 1 ^1B3g -108.8266088716 2 ^1B3g -108.3000537585 3 ^1B3g -108.2172284714 1 ^3B3g -108.8825428091 2 ^3B3g -108.3249564136 3 ^3B3g -108.2648150978 1 ^1Au -108.7764930283 2 ^1Au -108.7625518854 3 ^1Au -108.1316285255 1 ^3Au -108.8190867500 2 ^3Au -108.7855876112 3 ^3Au -108.3111565797 Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2339730500 Total CC3 energy: -109.2440238297 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8270566 | 22.50536 | 181517.948 | 2.56 | | ^1Ag | 2 | 0.8371377 | 22.77968 | 183730.496 | 3.05 | | ^1Ag | 3 | 0.9484765 | 25.80936 | 208166.538 | 87.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8417227 | 22.90444 | 184736.776 | 0.75 | | ^3Ag | 2 | 0.8722414 | 23.73490 | 191434.866 | 98.47 | | ^3Ag | 3 | 0.9606216 | 26.13984 | 210832.073 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 | | ^1B3u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 | | ^1B3u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 | | ^3B3u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 | | ^3B3u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 | | ^1B2u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 | | ^1B2u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 | | ^3B2u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 | | ^3B2u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8005118 | 21.78304 | 175692.041 | 0.24 | | ^1B1g | 2 | 0.9816500 | 26.71206 | 215447.280 | 1.96 | | ^1B1g | 3 | 0.9903235 | 26.94807 | 217350.888 | 18.75 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7690445 | 20.92676 | 168785.748 | 0.00 | | ^3B1g | 2 | 0.8417225 | 22.90444 | 184736.740 | 0.75 | | ^3B1g | 3 | 0.8921855 | 24.27760 | 195812.078 | 2.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4663661 | 12.69047 | 102355.519 | 96.48 | | ^1B1u | 2 | 0.6702343 | 18.23800 | 147099.427 | 96.60 | | ^1B1u | 3 | 0.8452095 | 22.99932 | 185502.031 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3655444 | 9.94697 | 80227.721 | 99.49 | | ^3B1u | 2 | 0.4129067 | 11.23576 | 90622.547 | 99.46 | | ^3B1u | 3 | 0.7896941 | 21.48867 | 173317.830 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 | | ^1B2g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 | | ^1B2g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 | | ^3B2g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 | | ^3B2g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 | | ^1B3g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 | | ^1B3g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 | | ^3B3g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 | | ^3B3g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4538655 | 12.35031 | 99611.966 | 98.00 | | ^1Au | 2 | 0.4663660 | 12.69046 | 102355.502 | 96.48 | | ^1Au | 3 | 1.0038216 | 27.31537 | 220313.368 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4128999 | 11.23558 | 90621.059 | 99.46 | | ^3Au | 2 | 0.4433667 | 12.06462 | 97307.739 | 98.97 | | ^3Au | 3 | 0.8436634 | 22.95725 | 185162.721 | 1.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4169671977 2 ^1Ag -108.4068860878 3 ^1Ag -108.2955472850 1 ^3Ag -108.4023011354 2 ^3Ag -108.3717823953 3 ^3Ag -108.2834022129 1 ^1B3u -108.7034012360 2 ^1B3u -108.3856305596 3 ^1B3u -108.3169291499 1 ^3B3u -108.7955561060 2 ^3B3u -108.4608444906 3 ^3B3u -108.3971292032 1 ^1B2u -108.7034012360 2 ^1B2u -108.3856305596 3 ^1B2u -108.3169291499 1 ^3B2u -108.7955561060 2 ^3B2u -108.4608444906 3 ^3B2u -108.3971292032 1 ^1B1g -108.4435119835 2 ^1B1g -108.2623737828 3 ^1B1g -108.2537003056 1 ^3B1g -108.4749793685 2 ^3B1g -108.4023013027 3 ^3B1g -108.3518383489 1 ^1B1u -108.7776577648 2 ^1B1u -108.5737895201 3 ^1B1u -108.3988143778 1 ^3B1u -108.8784794335 2 ^3B1u -108.8311171184 3 ^3B1u -108.4543296846 1 ^1B2g -108.8378279257 2 ^1B2g -108.3214305298 3 ^1B2g -108.2898064776 1 ^3B2g -108.8936229070 2 ^3B2g -108.3577487510 3 ^3B2g -108.3410142235 1 ^1B3g -108.8378279257 2 ^1B3g -108.3214305298 3 ^1B3g -108.2898064776 1 ^3B3g -108.8936229070 2 ^3B3g -108.3577487510 3 ^3B3g -108.3410142235 1 ^1Au -108.7901583153 2 ^1Au -108.7776578415 3 ^1Au -108.2402022569 1 ^3Au -108.8311238983 2 ^3Au -108.8006571458 3 ^3Au -108.4003603901 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1864.602 411.275 Date and time (Linux) : Wed Oct 9 08:32:49 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 5 seconds Total wall time used in DALTON: 6 minutes 51 seconds Date and time (Linux) : Wed Oct 9 08:32:49 2019 Host name : nazare089.cluster