************************************************************************ *************** 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 08:36:44 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 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-pVTZ 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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.60000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.076852 0.000000 1.000000 0.000000 IC 20.076852 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25172.22 MHz ( 0.839655 cm-1) @ Nuclear repulsion energy : 15.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 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 -15.668964 -1.148624 -0.545599 Huckel EHT eigenvalues for symmetry : 2 -0.569603 Huckel EHT eigenvalues for symmetry : 3 -0.569603 Huckel EHT eigenvalues for symmetry : 5 -15.669651 -0.879286 -0.365475 Huckel EHT eigenvalues for symmetry : 6 -0.447797 Huckel EHT eigenvalues for symmetry : 7 -0.447797 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:36:44 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** 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 -108.448490521 1.44D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009911 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.548120655 2.39D-01 -9.96D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012363 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.551618273 5.97D-02 -3.50D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011949 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.552016661 1.19D-02 -3.98D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011495 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.552034438 2.06D-03 -1.78D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011499 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.552034890 5.03D-04 -4.52D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011470 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.552034915 5.83D-05 -2.49D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011474 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.552034915 7.26D-06 -4.23D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011473 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.552034915 6.31D-07 -6.35D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.552034915278 6.31D-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 -15.80980900 -1.16703583 -0.54346211 0.38471233 0.61157315 1.12183229 1.52082468 1.78997991 2.67159117 3.81211113 4.00629310 4.71315958 5.21635115 5.86496551 8.06067576 11.57024567 2 B3u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799 4.14638384 4.81241978 5.46160536 3 B2u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799 4.14638384 4.81241978 5.46160536 4 B1g 1.12183229 4.00629310 4.71315958 5 B1u -15.80930888 -0.93097273 0.15347132 0.48767871 0.77364278 1.33150510 1.88866429 1.94146643 3.57243655 4.34625028 4.83081642 4.93718306 5.64463589 7.61477768 8.72425114 11.77512427 6 B2g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180 4.62615460 5.28424355 5.71014026 7 B3g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180 4.62615460 5.28424355 5.71014026 8 Au 1.33150510 4.34625028 4.83081642 E(LUMO) : -0.04216757 au (symmetry 7) - E(HOMO) : -0.45094243 au (symmetry 2) ------------------------------------------ gap : 0.40877486 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.139 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.552034915278 @ Nuclear repulsion: 15.312500000000 @ Electronic energy: -123.864534915278 @ Final gradient norm: 0.000000630663 Date and time (Linux) : Wed Oct 9 08:36:45 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7049 -0.0043 0.0027 0.0221 -0.0158 0.0000 0.0048 2 N :s -0.0099 0.6624 0.1816 -0.2392 -0.0509 0.0000 -0.0581 3 N :s 0.0025 0.0074 -0.0007 -0.5762 -0.0911 -0.0000 -0.2418 4 N :s 0.0005 -0.0598 0.0882 2.3220 0.1356 -0.0000 0.7029 5 N :pz -0.0028 -0.0981 0.6478 -0.0706 -0.0089 -0.0000 0.0949 6 N :pz 0.0019 -0.0106 -0.0014 -0.0751 1.1985 0.0000 0.6354 7 N :pz 0.0007 0.0145 -0.0137 0.1321 -1.0165 -0.0000 -0.5006 8 N :dxx 0.0008 -0.0004 0.0017 -0.0639 -0.0050 0.0082 -0.0316 9 N :dyy 0.0008 -0.0004 0.0017 -0.0639 -0.0050 -0.0082 -0.0316 10 N :dzz 0.0008 0.0034 -0.0050 -0.0638 -0.0137 0.0000 -0.0092 11 N :dxx 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 -0.3421 -0.3955 12 N :dyy 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 0.3421 -0.3955 13 N :dzz 0.0015 0.0103 -0.0204 -0.4282 -0.1248 0.0000 0.2171 14 N :fxxz 0.0000 0.0012 -0.0005 0.0064 -0.0767 0.0068 -0.0478 15 N :fyyz 0.0000 0.0012 -0.0005 0.0064 -0.0767 -0.0068 -0.0478 16 N :fzzz -0.0000 -0.0004 0.0009 0.0036 -0.0822 -0.0000 -0.0329 Orbital 8 9 10 11 12 13 1 N :s 0.5585 -0.0407 -0.2652 -0.0000 -0.0000 -0.0904 2 N :s 2.7657 -0.0759 -0.8249 -0.0000 -0.0000 -0.2316 3 N :s -0.9370 -0.0143 0.3395 0.0000 0.0000 0.2289 4 N :s 0.9721 0.0561 0.1701 0.0000 0.0000 -0.1609 5 N :pz 0.0524 -3.1739 0.2954 0.0000 0.0000 0.6262 6 N :pz -0.2161 4.7591 -1.3496 -0.0000 0.0000 -2.8843 7 N :pz -0.0138 0.2569 0.1325 -0.0000 0.0000 0.2962 8 N :dxx -0.1318 0.0062 0.1259 -0.0294 -0.4100 -0.1946 9 N :dyy -0.1318 0.0062 0.1259 0.0294 0.4100 -0.1946 10 N :dzz -0.1378 0.0010 -0.0750 0.0000 0.0000 0.4451 11 N :dxx -0.8107 -0.0840 0.0518 -0.0092 0.1955 0.2409 12 N :dyy -0.8107 -0.0840 0.0518 0.0092 -0.1955 0.2409 13 N :dzz -0.7593 0.0758 0.1609 -0.0000 -0.0000 -0.1938 14 N :fxxz 0.0259 -0.3033 -0.0643 -0.3459 0.0332 0.3350 15 N :fyyz 0.0259 -0.3033 -0.0643 0.3459 -0.0332 0.3350 16 N :fzzz 0.0057 -0.3282 0.3299 0.0000 -0.0000 0.3894 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6209 -0.1777 0.1890 -3.0912 0.3741 -0.0000 0.1182 2 N :px -0.0294 -1.1024 -0.0644 4.7579 -0.6253 0.0000 -0.3735 3 N :px 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193 4 N :dxz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258 5 N :dxz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792 6 N :fxxx 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403 7 N :fxyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403 8 N :fxzz 0.0047 0.0746 0.0014 -0.3055 0.4671 -0.0000 0.0443 Orbital 8 1 N :px -0.8577 2 N :px 4.8711 3 N :px -0.2479 4 N :dxz 0.0389 5 N :dxz 0.0151 6 N :fxxx -0.6866 7 N :fxyy -0.6866 8 N :fxzz -0.7131 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6209 -0.1777 0.1890 -3.0912 0.3741 0.0000 0.1182 2 N :py -0.0294 -1.1024 -0.0644 4.7579 -0.6253 -0.0000 -0.3735 3 N :py 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193 4 N :dyz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258 5 N :dyz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792 6 N :fxxy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403 7 N :fyyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403 8 N :fyzz 0.0047 0.0746 0.0014 -0.3055 0.4671 0.0000 0.0443 Orbital 8 1 N :py -0.8577 2 N :py 4.8711 3 N :py -0.2479 4 N :dyz 0.0389 5 N :dyz 0.0151 6 N :fxxy -0.6866 7 N :fyyy -0.6866 8 N :fyzz -0.7131 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0164 0.0588 0.8199 2 N :dxy 0.6842 0.0184 -0.3911 3 N :fxyz -0.0136 0.6918 -0.0663 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7047 -0.0002 0.0123 0.0355 -0.1622 -0.0000 0.4404 2 N :s -0.0107 0.7252 -0.2741 -0.0315 -0.7599 -0.0000 2.2576 3 N :s 0.0029 0.0158 -0.0472 -0.4765 -0.6494 0.0000 -1.1432 4 N :s -0.0009 -0.0278 -0.3071 1.8739 5.8596 0.0000 3.6709 5 N :pz -0.0037 0.1610 0.7202 -0.3828 0.1412 0.0000 0.2569 6 N :pz 0.0041 -0.0104 -0.1189 -0.3753 0.6468 -0.0000 -0.2004 7 N :pz 0.0018 -0.0144 0.5189 0.7153 -2.6822 -0.0000 -1.1151 8 N :dxx 0.0008 0.0021 -0.0098 -0.0561 -0.0474 0.0045 -0.1458 9 N :dyy 0.0008 0.0021 -0.0098 -0.0561 -0.0474 -0.0045 -0.1458 10 N :dzz 0.0010 -0.0001 0.0013 -0.0456 -0.0731 -0.0000 -0.1371 11 N :dxx 0.0017 0.0047 -0.0277 -0.3213 -0.5490 -0.3729 -1.0895 12 N :dyy 0.0017 0.0047 -0.0277 -0.3213 -0.5490 0.3729 -1.0895 13 N :dzz 0.0010 0.0014 -0.0270 -0.4494 -0.4659 0.0000 -0.8195 14 N :fxxz -0.0003 0.0005 0.0082 0.0196 -0.0354 -0.0055 0.0138 15 N :fyyz -0.0003 0.0005 0.0082 0.0196 -0.0354 0.0055 0.0138 16 N :fzzz -0.0001 0.0006 0.0080 0.0309 -0.0390 0.0000 0.0268 Orbital 8 9 10 11 12 1 N :s -0.2995 -0.0178 0.0000 0.0000 -0.0680 2 N :s -1.2061 -0.2278 0.0000 0.0000 -0.2874 3 N :s 0.0048 0.1076 -0.0000 -0.0000 0.3111 4 N :s 3.4212 -0.3531 0.0000 -0.0000 -1.8498 5 N :pz -0.9271 2.7248 0.0000 -0.0000 0.2125 6 N :pz 0.8864 -4.1735 -0.0000 0.0000 -0.3582 7 N :pz -1.7758 -0.6352 -0.0000 -0.0000 0.8881 8 N :dxx 0.0278 -0.0071 -0.0903 -0.4081 -0.1946 9 N :dyy 0.0278 -0.0071 0.0903 0.4081 -0.1946 10 N :dzz -0.0027 0.0269 -0.0000 0.0000 0.5230 11 N :dxx -0.3126 0.0941 0.0241 0.2303 0.3947 12 N :dyy -0.3126 0.0941 -0.0241 -0.2303 0.3947 13 N :dzz 0.7629 0.5821 -0.0000 -0.0000 -0.1928 14 N :fxxz -0.0575 0.1013 0.3501 -0.0883 0.1037 15 N :fyyz -0.0575 0.1013 -0.3501 0.0883 0.1037 16 N :fzzz -0.0686 0.2934 0.0000 -0.0000 -0.0112 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438 2 N :px -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936 3 N :px 0.1677 1.2977 -0.4197 0.2105 0.0000 0.0217 -0.3773 4 N :dxz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439 5 N :dxz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544 6 N :fxxx 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123 7 N :fxyy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123 8 N :fxzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233 Orbital 8 1 N :px -1.3225 2 N :px 5.5881 3 N :px -0.2555 4 N :dxz 0.1579 5 N :dxz -0.2699 6 N :fxxx -0.7738 7 N :fxyy -0.7738 8 N :fxzz -0.5390 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438 2 N :py -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936 3 N :py 0.1677 1.2977 -0.4197 0.2105 -0.0000 0.0217 -0.3773 4 N :dyz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439 5 N :dyz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544 6 N :fxxy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123 7 N :fyyy 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123 8 N :fyzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233 Orbital 8 1 N :py -1.3225 2 N :py 5.5881 3 N :py -0.2555 4 N :dyz 0.1579 5 N :dyz -0.2699 6 N :fxxy -0.7738 7 N :fyyy -0.7738 8 N :fyzz -0.5390 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0090 -0.1805 0.8162 2 N :dxy 0.7458 0.0482 -0.4606 3 N :fxyz 0.0110 0.7002 0.1767 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:36:45 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.2324742066176242 Iter. 1: Coupled cluster CC2 energy : -109.2282981292394766 Iter. 2: Coupled cluster CC2 energy : -109.2762089991496310 Iter. 3: Coupled cluster CC2 energy : -109.2937022126341446 Iter. 4: Coupled cluster CC2 energy : -109.2944479017170494 Iter. 5: Coupled cluster CC2 energy : -109.2946758239588689 Iter. 6: Coupled cluster CC2 energy : -109.2946447465766084 Iter. 7: Coupled cluster CC2 energy : -109.2946575987620719 Iter. 8: Coupled cluster CC2 energy : -109.2946629975281638 Iter. 9: Coupled cluster CC2 energy : -109.2946609305183614 Iter. 10: Coupled cluster CC2 energy : -109.2946615344893360 Iter. 11: Coupled cluster CC2 energy : -109.2946613072860629 Iter. 12: Coupled cluster CC2 energy : -109.2946613156661897 CC2 energy converged to within 0.10D-07 is -109.294661315666 Final 2-norm of the CC vector function: 2.68968497D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total MP2 energy: -109.2324742066 Total CC2 energy: -109.2946613157 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5842031565 15.8969765483 2 0.6269852049 17.0611353042 3 0.6701784406 18.2364830363 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.710458159160922 @@ 1 2 -108.667676110777649 @@ 1 3 -108.624482875071394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6078 % Double Excitation Contribution : 19.3922 % ||T1||/||T2|| : 2.0388 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 | 68 | | -0.879422 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.101559 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.121875 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.132215 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.205467 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.132216 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.205465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.179564 Printed all double excitations greater than 0.088073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3823 % Double Excitation Contribution : 11.6177 % ||T1||/||T2|| : 2.7582 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 | 27 | | -0.894060 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.077569 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.087504 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.087505 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.075698 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.077779 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.133124 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.111389 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.077782 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.111389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.188024 Printed all double excitations greater than 0.068170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3581 % Double Excitation Contribution : 45.6419 % ||T1||/||T2|| : 1.0913 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 | 27 | | 0.349004 | | 2 2 | 1 1 | 40 | | 0.417619 | | 3 3 | 1 1 | 47 | | 0.417617 | | 5 5 | 2 2 | 69 | | -0.149402 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282530 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.482389 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.147456 Printed all double excitations greater than 0.135118 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5347665333 14.5517375990 2 0.6134594892 16.6930818586 3 0.6933101094 18.8659277638 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.759894782413170 @@ 1 2 -108.681201826438070 @@ 1 3 -108.601351206257974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5421 % Double Excitation Contribution (+/-): 1.7965 % / 3.6614 % ||T1||/||T2|| : 4.1620 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 | 27 | | -0.210873 | | 5 5 | 1 2 | 68 | | 0.932894 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.067018 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.071788 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.091480 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.067018 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.071788 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.091480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6302 % Double Excitation Contribution (+/-): 1.3931 % / 1.9766 % ||T1||/||T2|| : 5.3550 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 | 27 | | 0.932052 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.037305 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041968 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041968 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.046830 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.045986 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.046830 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.045986 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.043662 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.055425 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.055425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0278 % Double Excitation Contribution (+/-): 14.4579 % / 1.5143 % ||T1||/||T2|| : 2.2937 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 | 27 | | 0.203947 | | 2 2 | 1 1 | 40 | | -0.613219 | | 3 3 | 1 1 | 47 | | -0.613219 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.363392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.183333 Printed all double excitations greater than 0.079930 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4518746777 12.2961354705 2 0.6655064211 18.1093509182 3 0.7337368152 19.9659943873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.842786637933827 @@ 2 2 -108.629154894586151 @@ 2 3 -108.560924500468957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0286 % Double Excitation Contribution : 24.9714 % ||T1||/||T2|| : 1.7334 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 | 46 | | 0.839814 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.137682 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.276410 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.229452 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.182282 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.136702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.173238 Printed all double excitations greater than 0.099943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8067 % Double Excitation Contribution : 6.1933 % ||T1||/||T2|| : 3.8918 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 | 22 | | 0.966590 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.062507 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.105829 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | -0.071337 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.114272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4655 % Double Excitation Contribution : 15.5345 % ||T1||/||T2|| : 2.3318 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 | 15 | | -0.854316 | | 6 5 | 1 2 | 46 | | 0.308492 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.192330 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.169585 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.121547 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.081953 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.105129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183810 Printed all double excitations greater than 0.078828 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3996725984 10.8756446334 2 0.6443499836 17.5336549704 3 0.7143668669 19.4389112834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.894988717260375 @@ 2 2 -108.650311332031805 @@ 2 3 -108.580294448718774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2207 % Double Excitation Contribution (+/-): 1.4523 % / 4.3270 % ||T1||/||T2|| : 4.0377 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 | 46 | | 0.957877 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | 0.048745 | | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.072814 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.085745 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.083344 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105221 | | 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | -0.049783 | | 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.049991 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.064941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.6222 % / 1.3247 % ||T1||/||T2|| : 7.0967 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 | 22 | | 0.976878 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.045680 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.049847 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | -0.031780 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | 0.033434 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.045713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7552 % Double Excitation Contribution (+/-): 2.1484 % / 6.0963 % ||T1||/||T2|| : 3.3360 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 | 15 | | -0.902028 | | 6 5 | 1 2 | 46 | | 0.233093 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.162139 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.115561 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.117482 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.060468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191578 Printed all double excitations greater than 0.057427 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4518743419 12.2961263321 2 0.6655065190 18.1093535823 3 0.7337388356 19.9660493659 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.842786973763396 @@ 3 2 -108.629154796683181 @@ 3 3 -108.560922480044425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0288 % Double Excitation Contribution : 24.9712 % ||T1||/||T2|| : 1.7334 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 | 46 | | 0.839815 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.182286 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.229448 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.276405 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.137686 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.136700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.173238 Printed all double excitations greater than 0.099942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8067 % Double Excitation Contribution : 6.1933 % ||T1||/||T2|| : 3.8919 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 | 25 | | 0.966590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.062506 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | -0.071335 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.105829 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.114272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4654 % Double Excitation Contribution : 15.5346 % ||T1||/||T2|| : 2.3318 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 | 15 | | -0.854324 | | 7 5 | 1 2 | 46 | | 0.308474 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.081945 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.169582 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.192340 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.105136 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.121553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183810 Printed all double excitations greater than 0.078828 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3996726038 10.8756447794 2 0.6443501330 17.5336590343 3 0.7143686930 19.4389609735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.894988711897255 @@ 3 2 -108.650311182683510 @@ 3 3 -108.580292622640101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2207 % Double Excitation Contribution (+/-): 1.4523 % / 4.3269 % ||T1||/||T2|| : 4.0377 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 | 46 | | 0.957877 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.049994 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105215 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.085747 | | 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.049787 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.072819 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.064934 | | 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.048748 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.083344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.6222 % / 1.3247 % ||T1||/||T2|| : 7.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976878 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | -0.031779 | | 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | 0.033433 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.049846 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.045712 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.045679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7559 % Double Excitation Contribution (+/-): 2.1489 % / 6.0952 % ||T1||/||T2|| : 3.3361 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 | 15 | | 0.902032 | | 7 5 | 1 2 | 46 | | -0.233094 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.117491 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.162099 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.060468 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.115584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6920070678 18.8304701977 2 0.7009180632 19.0729507167 3 0.8169795012 22.2311430996 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.602654247875833 @@ 4 2 -108.593743252492629 @@ 4 3 -108.477681814439009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.8392 % Double Excitation Contribution : 55.1608 % ||T1||/||T2|| : 0.9016 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 | 17 | | -0.464543 | | 3 2 | 1 1 | 10 | | -0.464536 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.378939 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.327658 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.378944 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.327663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.133924 Printed all double excitations greater than 0.148541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2167 % Double Excitation Contribution : 54.7833 % ||T1||/||T2|| : 0.9085 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 | 17 | | 0.466542 | | 3 2 | 1 1 | 10 | | -0.466542 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.353622 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.353622 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.353621 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.353621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.134487 Printed all double excitations greater than 0.148031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution : 99.9844 % ||T1||/||T2|| : 0.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.008831 | | 3 2 | 5 1 | 14 | | 0.008831 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499967 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499962 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499965 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499947 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002498 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6992175324 19.0266769216 2 0.6998030025 19.0426083715 3 0.8174107366 22.2428776108 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.595443783225790 @@ 4 2 -108.594858313197534 @@ 4 3 -108.477250579070798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1833 % Double Excitation Contribution (+/-): 0.8855 % / 19.9312 % ||T1||/||T2|| : 1.9503 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 | 17 | | 0.618262 | | 3 2 | 1 1 | 10 | | 0.618133 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.229658 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.193086 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.229714 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.193127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.177970 Printed all double excitations greater than 0.091251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9852 % Double Excitation Contribution (+/-): 0.8695 % / 23.1453 % ||T1||/||T2|| : 1.7788 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 | 17 | | -0.604904 | | 3 2 | 1 1 | 10 | | 0.604819 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.262852 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.191035 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.262884 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.191061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.174339 Printed all double excitations greater than 0.098010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0178 % Double Excitation Contribution (+/-): 0.0000 % / 99.9821 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 18 | | 0.002942 | | 2 3 | 5 1 | 21 | | 0.008131 | | 3 2 | 2 1 | 11 | | 0.002950 | | 3 2 | 5 1 | 14 | | 0.008131 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.458126 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.538381 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.458293 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.538567 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002671 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2904238072 7.9028338025 2 0.3449060798 9.3853718543 3 0.4744562056 12.9106101022 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.004237508425859 @@ 5 2 -108.949755235848627 @@ 5 3 -108.820205110037548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6494 % Double Excitation Contribution : 3.3506 % ||T1||/||T2|| : 5.3708 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 | 43 | | -0.691694 | | 7 3 | 1 1 | 51 | | 0.691694 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.047193 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.047193 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049565 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4439 % Double Excitation Contribution : 4.5561 % ||T1||/||T2|| : 4.5770 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 | 29 | | 0.673356 | | 6 2 | 1 1 | 43 | | -0.489462 | | 7 3 | 1 1 | 51 | | -0.489462 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.069005 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.071881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.071881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8638 % Double Excitation Contribution : 7.1362 % ||T1||/||T2|| : 3.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.226214 | | 5 1 | 1 3 | 29 | | 0.849119 | | 6 2 | 1 1 | 43 | | 0.245485 | | 7 3 | 1 1 | 51 | | 0.245485 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.114358 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.113108 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.113108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053427 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1639222652 4.4605517380 2 0.2142030658 5.8287619212 3 0.3334620489 9.0739639328 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.130739050499230 @@ 5 2 -109.080458249910251 @@ 5 3 -108.961199266738589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2456 % Double Excitation Contribution (+/-): 0.2660 % / 0.4884 % ||T1||/||T2|| : 11.4700 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 | 43 | | 0.690490 | | 7 3 | 1 1 | 51 | | 0.690490 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019086 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.019086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2069 % Double Excitation Contribution (+/-): 0.2018 % / 0.5913 % ||T1||/||T2|| : 11.1844 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 | 43 | | 0.697970 | | 7 3 | 1 1 | 51 | | -0.697970 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.019555 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019865 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.019555 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.019865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4894 % Double Excitation Contribution (+/-): 0.4966 % / 1.0141 % ||T1||/||T2|| : 8.0745 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 | 29 | | 0.965153 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043993 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043993 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036375 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2490523474 6.7770591134 2 0.4165040603 11.3336520097 3 0.6481384270 17.6367437577 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.045608968268240 @@ 6 2 -108.878157255371676 @@ 6 3 -108.646522888689802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4384 % Double Excitation Contribution : 6.5616 % ||T1||/||T2|| : 3.7736 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 | 17 | | 0.954452 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.091092 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129456 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.107974 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.053471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution : 3.0435 % ||T1||/||T2|| : 5.6442 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 | 25 | | 0.970699 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.036373 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.040046 | | 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | -0.041353 | | 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | -0.035846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3117 % Double Excitation Contribution : 20.6883 % ||T1||/||T2|| : 1.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.827505 | | 6 1 | 1 3 | 17 | | 0.236850 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.117162 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.300826 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.212705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.178114 Printed all double excitations greater than 0.090969 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2141723547 5.8279262319 2 0.3725922839 10.1387517917 3 0.6361102912 17.3094415332 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.080488960930396 @@ 6 2 -108.922069031735973 @@ 6 3 -108.658551024486854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1829 % Double Excitation Contribution (+/-): 0.5650 % / 1.2520 % ||T1||/||T2|| : 7.3507 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 | 17 | | 0.975015 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.034631 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.032907 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041127 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052502 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030804 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1287 % Double Excitation Contribution (+/-): 0.2090 % / 0.6623 % ||T1||/||T2|| : 10.6666 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 | 25 | | 0.974544 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008737 | | 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | 0.004330 | | 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004513 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008547 | | 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003967 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004789 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.004617 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008547 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004863 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.016651 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004324 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.007683 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013121 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.005162 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.007113 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.007401 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | -0.005564 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003978 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.009116 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.014233 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007172 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | 0.008675 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004043 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004337 | | 5 1 1 2 | 12 1 1 1 | 12 22 | (-) 1776 | -0.003878 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.017547 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005126 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005806 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | -0.004753 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004047 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007426 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.012061 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005901 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.006023 | | 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.005028 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | -0.004763 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | -0.005091 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005229 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006514 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008185 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003874 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.009619 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.016014 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.008084 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | 0.009873 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005434 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004213 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.010167 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.009627 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.015416 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.017636 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.007929 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.008799 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | 0.009913 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | 0.010031 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | 0.003985 | | 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.004149 | | 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | 0.003855 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.014100 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004619 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004619 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004836 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008559 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006428 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.003895 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004883 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005219 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004562 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005218 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005232 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005087 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003763 | | 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003734 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | 0.004004 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006599 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004730 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005244 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004269 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005389 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006570 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.007945 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004855 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.010827 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.004449 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.013981 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.006485 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | -0.007048 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008009 | | 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.004016 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005519 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006702 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004712 | | 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003815 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008725 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006464 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.003969 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006464 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004578 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.005330 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005087 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003763 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005283 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005803 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007061 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004254 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.008029 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005332 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004143 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006127 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004158 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005201 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009478 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004929 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.007511 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5460 % Double Excitation Contribution (+/-): 0.8417 % / 3.6123 % ||T1||/||T2|| : 4.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.935081 | | 6 1 | 1 3 | 17 | | 0.200318 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.068413 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.064980 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.114059 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.063315 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042209 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2490523474 6.7770591134 2 0.4165040603 11.3336520097 3 0.6481384270 17.6367437577 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.045608968268240 @@ 7 2 -108.878157255371676 @@ 7 3 -108.646522888689816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4384 % Double Excitation Contribution : 6.5616 % ||T1||/||T2|| : 3.7736 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 | 17 | | 0.954452 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.091092 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.107974 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129456 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.053471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution : 3.0435 % ||T1||/||T2|| : 5.6442 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 | 28 | | 0.970699 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.036373 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.040046 | | 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | -0.035846 | | 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | -0.041353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3117 % Double Excitation Contribution : 20.6883 % ||T1||/||T2|| : 1.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.827505 | | 7 1 | 1 3 | 17 | | 0.236850 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.117162 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.212705 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.300826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.178114 Printed all double excitations greater than 0.090969 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2141723547 5.8279262319 2 0.3725922839 10.1387517917 3 0.6361102912 17.3094415332 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.080488960930410 @@ 7 2 -108.922069031735973 @@ 7 3 -108.658551024486854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1829 % Double Excitation Contribution (+/-): 0.5650 % / 1.2520 % ||T1||/||T2|| : 7.3507 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 | 17 | | 0.975015 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.034631 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.032907 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041282 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052502 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041127 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1287 % Double Excitation Contribution (+/-): 0.2090 % / 0.6623 % ||T1||/||T2|| : 10.6666 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 | 28 | | 0.974544 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008737 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008547 | | 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.004330 | | 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004513 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008547 | | 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003967 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004789 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | -0.004617 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004863 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.016651 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004324 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007172 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | 0.008675 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.007683 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013121 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.005162 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.007113 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.007401 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | -0.005564 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003978 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.009116 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.014233 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004043 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004337 | | 5 4 1 2 | 1 1 2 1 | 15 22 | (-) 1779 | -0.003878 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.007511 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.012061 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.006023 | | 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.005028 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | -0.005091 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.017547 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005126 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005806 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004047 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007426 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | -0.004753 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005229 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004213 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.009627 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.017636 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.008799 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | 0.010031 | | 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | 0.003985 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006514 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003874 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.009619 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.016014 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.008084 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | 0.009873 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008185 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005434 | | 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.004149 | | 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | 0.003855 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.005330 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005087 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003763 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005283 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.014100 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004562 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005219 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004855 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006464 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.010827 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005218 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005232 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005087 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003763 | | 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003734 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | 0.004004 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.004449 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.013981 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.006485 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | -0.007048 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004730 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005244 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004269 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005389 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006570 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008009 | | 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.004016 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005803 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006702 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006464 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004619 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004619 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004883 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004836 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008559 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005519 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006599 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006428 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.003895 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007061 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.007945 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008725 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.003969 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004712 | | 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003815 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004578 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003992 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006127 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004158 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004143 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009478 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005901 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005201 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.010167 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004929 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | 0.004763 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004254 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.015416 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.007929 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | -0.009913 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005332 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.008029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5460 % Double Excitation Contribution (+/-): 0.8417 % / 3.6123 % ||T1||/||T2|| : 4.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.935081 | | 7 1 | 1 3 | 17 | | 0.200318 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.068413 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.063315 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.114059 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.064980 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042209 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585990106 7.0368370349 2 0.2904240555 7.9028405576 3 0.8736263627 23.7725826115 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.036062305023961 @@ 8 2 -109.004237260181483 @@ 8 3 -108.421034952962444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2463 % Double Excitation Contribution : 2.7537 % ||T1||/||T2|| : 5.9427 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 | 18 | | 0.692881 | | 7 2 | 1 1 | 10 | | -0.692879 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.042372 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.038870 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.038874 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.042369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6495 % Double Excitation Contribution : 3.3505 % ||T1||/||T2|| : 5.3709 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 | 18 | | 0.691694 | | 7 2 | 1 1 | 10 | | 0.691696 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.038100 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.044769 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.044773 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.038095 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049561 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3309 % Double Excitation Contribution : 10.6691 % ||T1||/||T2|| : 2.8936 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 | 19 | | 0.663558 | | 7 2 | 2 1 | 11 | | 0.663459 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.108625 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.126383 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.126367 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.108647 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.066958 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.066952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.189030 Printed all double excitations greater than 0.065327 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142013679 5.8287157208 2 0.2547104041 6.9310226691 3 0.8705564565 23.6890462137 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.080459947746903 @@ 8 2 -109.039950911534007 @@ 8 3 -108.424104859187040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2069 % Double Excitation Contribution (+/-): 0.2018 % / 0.5914 % ||T1||/||T2|| : 11.1840 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 | 18 | | 0.697973 | | 7 2 | 1 1 | 10 | | 0.697968 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.018101 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021322 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.021323 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.018101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9606 % Double Excitation Contribution (+/-): 0.2399 % / 0.7994 % ||T1||/||T2|| : 9.7577 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 | 18 | | 0.698827 | | 7 2 | 1 1 | 10 | | -0.698824 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024666 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.024670 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.024528 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.024528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0928 % Double Excitation Contribution (+/-): 0.6149 % / 2.2923 % ||T1||/||T2|| : 5.7790 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 | 19 | | 0.689590 | | 7 2 | 2 1 | 11 | | 0.689600 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.048898 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.057899 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.057899 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.048899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034101 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.2946613156661897 Iter. 1: Coupled cluster CCSD energy : -108.8834029457873953 Iter. 2: Coupled cluster CCSD energy : -109.0667553677168229 Iter. 3: Coupled cluster CCSD energy : -109.0727340408319037 Iter. 4: Coupled cluster CCSD energy : -109.0831884948533599 Iter. 5: Coupled cluster CCSD energy : -109.0884737686328521 Iter. 6: Coupled cluster CCSD energy : -109.0904406517350793 Iter. 7: Coupled cluster CCSD energy : -109.0909638116510791 Iter. 8: Coupled cluster CCSD energy : -109.0911872692658875 Iter. 9: Coupled cluster CCSD energy : -109.0912159701644839 Iter. 10: Coupled cluster CCSD energy : -109.0911901598535820 Iter. 11: Coupled cluster CCSD energy : -109.0912058525640447 Iter. 12: Coupled cluster CCSD energy : -109.0912018067994893 Iter. 13: Coupled cluster CCSD energy : -109.0912011621830970 Iter. 14: Coupled cluster CCSD energy : -109.0912008110338434 Iter. 15: Coupled cluster CCSD energy : -109.0912006125067535 Iter. 16: Coupled cluster CCSD energy : -109.0912004800978963 Iter. 17: Coupled cluster CCSD energy : -109.0912004126992230 Iter. 18: Coupled cluster CCSD energy : -109.0912004535105808 Iter. 19: Coupled cluster CCSD energy : -109.0912004213967634 Iter. 20: Coupled cluster CCSD energy : -109.0912004148940753 CCSD energy converged to within 0.10D-07 is -109.091200414894 Final 2-norm of the CC vector function: 2.06379093D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total RSTAR energy: -109.2946613157 Total CCSD energy: -109.0912004149 +--------------------------------------------+ ! 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: 13845 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 0.2344873629 6.3807257232 2 0.2986101669 8.1255959816 3 0.3658226431 9.9545404933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.856713052034067 @@ 1 2 -108.792590247953228 @@ 1 3 -108.725377771824810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9320 % Double Excitation Contribution : 99.0680 % ||T1||/||T2|| : 0.0970 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 | 40 | | -0.061010 | | 2 2 | 2 1 | 41 | | 0.021031 | | 3 3 | 1 1 | 47 | | -0.061009 | | 3 3 | 2 1 | 48 | | 0.021030 | | 5 5 | 1 2 | 68 | | 0.023756 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.400214 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.202801 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.400215 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.734313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.019308 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011204 | | 3 3 | 5 1 | 51 | | 0.011204 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283814 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567617 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283805 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283809 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567617 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003169 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9942 % Double Excitation Contribution : 95.0058 % ||T1||/||T2|| : 0.2293 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 | 40 | | -0.148490 | | 2 2 | 2 1 | 41 | | 0.049239 | | 3 3 | 1 1 | 47 | | 0.148487 | | 3 3 | 2 1 | 48 | | -0.049241 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.219956 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.219955 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.611256 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.611255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.044695 Printed all double excitations greater than 0.194942 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.4177061515 11.3663625754 2 0.4267582741 11.6126833606 3 0.5369974331 14.6124434722 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.673494263393238 @@ 1 2 -108.664442140821947 @@ 1 3 -108.554202981782666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2328 % Double Excitation Contribution (+/-): 4.1402 % / 85.6270 % ||T1||/||T2|| : 0.3376 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 | 68 | | -0.309206 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.626322 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.626322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.063978 Printed all double excitations greater than 0.189491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8143 % Double Excitation Contribution (+/-): 63.9046 % / 34.2812 % ||T1||/||T2|| : 0.1359 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 | 27 | | -0.051444 | | 1 1 | 2 3 | 28 | | -0.031458 | | 1 1 | 4 3 | 30 | | -0.027797 | | 2 2 | 1 1 | 40 | | 0.044272 | | 3 3 | 1 1 | 47 | | 0.044272 | | 5 5 | 1 2 | 68 | | 0.091084 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.251517 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.311267 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.251517 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.311267 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.705924 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.249963 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.249963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.026939 Printed all double excitations greater than 0.198177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6501 % Double Excitation Contribution (+/-): 0.9360 % / 4.4139 % ||T1||/||T2|| : 4.2062 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 | 68 | | 0.929492 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.070086 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.073473 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.070086 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.073473 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.075792 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.066477 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.046968 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.066477 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.046968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194577 Printed all double excitations greater than 0.046260 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.3396185154 9.2414899070 2 0.3822164715 10.4006392577 3 0.4329340441 11.7807346122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.751581899507769 @@ 2 2 -108.708983943381739 @@ 2 3 -108.658266370772296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1851 % Double Excitation Contribution : 83.8149 % ||T1||/||T2|| : 0.4394 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 | 15 | | 0.091319 | | 6 5 | 1 2 | 46 | | 0.384966 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.687103 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191246 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.524311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.080461 Printed all double excitations greater than 0.183101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||T1||/||T2|| : 0.0175 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 | 24 | | 0.007876 | | 1 2 | 8 1 | 29 | | 0.006615 | | 2 1 | 5 3 | 19 | | 0.009550 | | 4 3 | 1 1 | 35 | | 0.007871 | | 4 3 | 2 1 | 36 | | 0.006615 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.476138 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.476138 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.476130 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.476137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.003493 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2778 % Double Excitation Contribution : 92.7222 % ||T1||/||T2|| : 0.2802 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 | 46 | | -0.258656 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.324378 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.799011 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.315214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.053955 Printed all double excitations greater than 0.192585 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3030935369 8.2475946849 2 0.3513704383 9.5612759968 3 0.3963578514 10.7854457783 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.788106877966214 @@ 2 2 -108.739829976585696 @@ 2 3 -108.694842563522329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7875 % Double Excitation Contribution (+/-): 5.0971 % / 93.1153 % ||T1||/||T2|| : 0.1349 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 | 15 | | 0.120840 | | 2 1 | 2 3 | 16 | | -0.038677 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.627352 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.215652 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.663369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.026740 Printed all double excitations greater than 0.198204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8239 % Double Excitation Contribution (+/-): 13.2426 % / 27.9336 % ||T1||/||T2|| : 1.1952 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 | 46 | | 0.756366 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.193167 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.356208 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.397283 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.240527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.153393 Printed all double excitations greater than 0.128337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6580 % Double Excitation Contribution (+/-): 9.0700 % / 13.2720 % ||T1||/||T2|| : 1.8644 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 | 46 | | 0.869267 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.289389 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.202714 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.205863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.176248 Printed all double excitations greater than 0.094535 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.3396183436 9.2414852316 2 0.3822167088 10.4006457145 3 0.4329341870 11.7807385010 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.751582071326169 @@ 3 2 -108.708983706098238 @@ 3 3 -108.658266227859897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1850 % Double Excitation Contribution : 83.8150 % ||T1||/||T2|| : 0.4394 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 | 15 | | 0.091319 | | 7 5 | 1 2 | 46 | | 0.384965 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191246 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.687103 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.524311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.080461 Printed all double excitations greater than 0.183101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||T1||/||T2|| : 0.0175 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 | 27 | | 0.007877 | | 1 3 | 8 1 | 32 | | 0.006614 | | 3 1 | 5 3 | 19 | | -0.009550 | | 4 2 | 1 1 | 22 | | -0.007875 | | 4 2 | 2 1 | 23 | | -0.006614 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.476150 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.476145 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.476151 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.476143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.003493 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2775 % Double Excitation Contribution : 92.7225 % ||T1||/||T2|| : 0.2802 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 | 46 | | -0.258651 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.324370 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.315214 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.799015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.053954 Printed all double excitations greater than 0.192585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3030935361 8.2475946621 2 0.3513704378 9.5612759821 3 0.3963577844 10.7854439567 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.788106878803234 @@ 3 2 -108.739829977125609 @@ 3 3 -108.694842630464436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7875 % Double Excitation Contribution (+/-): 5.0971 % / 93.1153 % ||T1||/||T2|| : 0.1349 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 | 15 | | -0.120840 | | 3 1 | 2 3 | 16 | | 0.038677 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.627339 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.215652 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.663382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.026740 Printed all double excitations greater than 0.198204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8239 % Double Excitation Contribution (+/-): 13.2426 % / 27.9336 % ||T1||/||T2|| : 1.1952 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 | 46 | | 0.756366 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.397275 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.193175 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.356208 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.240535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.153393 Printed all double excitations greater than 0.128337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6580 % Double Excitation Contribution (+/-): 9.0701 % / 13.2719 % ||T1||/||T2|| : 1.8644 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 | 46 | | 0.869268 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.202595 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.289389 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.205980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.176248 Printed all double excitations greater than 0.094535 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.2986100533 8.1255928884 2 0.3658204720 9.9544814166 3 0.3762019882 10.2369768418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.792590361627944 @@ 4 2 -108.725379942852726 @@ 4 3 -108.714998426681419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009744 | | 3 2 | 5 1 | 14 | | 0.009744 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493555 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493555 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493555 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.002756 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7785 % Double Excitation Contribution : 97.2215 % ||T1||/||T2|| : 0.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.110754 | | 2 3 | 2 1 | 18 | | 0.036728 | | 3 2 | 1 1 | 10 | | -0.110754 | | 3 2 | 2 1 | 11 | | 0.036728 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.207326 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.476023 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.435797 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.476023 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.435797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.033337 Printed all double excitations greater than 0.197202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | 17 | | -0.007708 | | 2 3 | 5 1 | 21 | | -0.005105 | | 3 2 | 1 1 | 10 | | -0.007708 | | 3 2 | 5 1 | 14 | | -0.005105 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.469073 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.517188 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.469073 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.517188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002741 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.2340384078 6.3685090357 2 0.2949787017 8.0267787861 3 0.3911799015 10.6445465963 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.857162007050604 @@ 4 2 -108.796221713180813 @@ 4 3 -108.700020513344924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1807 % Double Excitation Contribution (+/-): 0.0658 % / 99.7535 % ||T1||/||T2|| : 0.0425 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 | 17 | | 0.027168 | | 2 3 | 5 1 | 21 | | 0.009482 | | 3 2 | 1 1 | 10 | | 0.027168 | | 3 2 | 5 1 | 14 | | 0.009482 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.489301 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487132 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.489301 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.008501 Printed all double excitations greater than 0.199819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6204 % Double Excitation Contribution (+/-): 0.1485 % / 99.2311 % ||T1||/||T2|| : 0.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.053740 | | 3 2 | 1 1 | 10 | | 0.053740 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.493062 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.482681 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.493062 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.482681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.015753 Printed all double excitations greater than 0.199379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0693 % Double Excitation Contribution (+/-): 10.0347 % / 83.8960 % ||T1||/||T2|| : 0.2542 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 | 17 | | 0.163114 | | 2 3 | 2 1 | 18 | | -0.056907 | | 3 2 | 1 1 | 10 | | -0.163114 | | 3 2 | 2 1 | 11 | | 0.056908 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.273556 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.403400 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.205969 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.411056 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.403400 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.411056 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.205967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.049272 Printed all double excitations greater than 0.193836 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.1814586874 4.9377420607 2 0.2707819910 7.3683527953 3 0.5643511604 15.3567762554 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.909741727506542 @@ 5 2 -108.820418423856708 @@ 5 3 -108.526849254479544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7053 % Double Excitation Contribution : 5.2947 % ||T1||/||T2|| : 4.2293 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 | 43 | | -0.683364 | | 7 3 | 1 1 | 51 | | 0.683364 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.093042 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.093042 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.062675 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.062675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0167 % Double Excitation Contribution : 4.9833 % ||T1||/||T2|| : 4.3666 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 | 29 | | 0.710914 | | 6 2 | 1 1 | 43 | | -0.457045 | | 7 3 | 1 1 | 51 | | -0.457045 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.070046 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.055819 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.055819 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045608 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.045608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3648 % Double Excitation Contribution : 8.6352 % ||T1||/||T2|| : 3.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.301853 | | 5 1 | 1 3 | 29 | | 0.616887 | | 5 1 | 2 3 | 30 | | 0.320690 | | 6 2 | 1 1 | 43 | | 0.374116 | | 7 3 | 1 1 | 51 | | 0.374116 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.111570 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.089004 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.089004 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.099305 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.099305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.191170 Printed all double excitations greater than 0.058772 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.0152180529 0.4141042844 2 0.0962099447 2.6180057699 3 0.2557950991 6.9605387212 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.075982361993425 @@ 5 2 -108.994990470198857 @@ 5 3 -108.835405315774750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4413 % Double Excitation Contribution (+/-): 0.1569 % / 0.4019 % ||T1||/||T2|| : 13.3408 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 | 43 | | 0.691074 | | 7 3 | 1 1 | 51 | | 0.691074 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005119 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003676 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008937 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006256 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005669 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.002999 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008937 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006256 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005669 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.002999 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005119 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003676 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005076 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003830 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003185 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005724 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003799 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003915 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006669 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004778 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004269 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003265 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003799 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003265 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003915 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004778 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004269 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003810 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008852 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005076 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008742 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003782 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003302 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003172 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006457 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003007 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006669 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003830 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003185 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005724 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004493 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004493 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003012 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003012 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003435 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011686 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006337 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004149 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011686 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004149 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004007 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005640 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003414 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003062 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003565 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008282 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003465 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004007 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007281 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006599 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004943 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.002994 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004359 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011867 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003096 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012112 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004589 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.002994 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007921 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004359 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004541 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012112 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011686 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004149 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003435 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011686 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006337 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004149 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005640 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003414 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003062 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003565 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008282 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004007 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003465 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004007 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.002994 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012112 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007281 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006599 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004943 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.002994 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007921 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012112 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004589 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004359 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004359 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011867 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003096 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004541 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008852 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006457 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003007 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008742 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003782 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003302 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003810 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3068 % Double Excitation Contribution (+/-): 0.0846 % / 0.6086 % ||T1||/||T2|| : 11.9694 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 | 43 | | 0.698168 | | 7 3 | 1 1 | 51 | | -0.698168 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.023137 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.023137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0206 % Double Excitation Contribution (+/-): 0.1520 % / 0.8274 % ||T1||/||T2|| : 10.0550 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 | 29 | | 0.961508 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029540 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019793 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.1786133441 4.8603163307 2 0.3106726722 8.4538334479 3 0.5560991530 15.1322277115 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.912587070818347 @@ 6 2 -108.780527742654115 @@ 6 3 -108.535101261878381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5898 % Double Excitation Contribution : 5.4102 % ||T1||/||T2|| : 4.1813 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 | 17 | | 0.964243 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066922 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.110943 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.061897 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.049251 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8506 % Double Excitation Contribution : 4.1494 % ||T1||/||T2|| : 4.8063 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 | 25 | | 0.961628 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.044386 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.050054 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0757 % Double Excitation Contribution : 44.9243 % ||T1||/||T2|| : 1.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.715866 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.489448 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181549 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.316272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.148426 Printed all double excitations greater than 0.134051 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.1327868177 3.6133131135 2 0.2621421831 7.1332516630 3 0.5696008991 15.4996289121 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.958413597228954 @@ 6 2 -108.829058231757131 @@ 6 3 -108.521599515782370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8616 % Double Excitation Contribution (+/-): 0.1398 % / 0.9986 % ||T1||/||T2|| : 9.3191 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 | 17 | | 0.979344 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026164 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.036556 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.1089 % / 0.8301 % ||T1||/||T2|| : 10.2714 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 | 25 | | 0.969762 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021780 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.020294 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.020534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1164 % Double Excitation Contribution (+/-): 0.1716 % / 10.7120 % ||T1||/||T2|| : 2.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.923946 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.071915 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.132339 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.073324 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.228488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.188803 Printed all double excitations greater than 0.065981 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.1786133441 4.8603163307 2 0.3106726722 8.4538334479 3 0.5560991530 15.1322277115 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.912587070818347 @@ 7 2 -108.780527742654129 @@ 7 3 -108.535101261878381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5898 % Double Excitation Contribution : 5.4102 % ||T1||/||T2|| : 4.1813 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 | 17 | | 0.964243 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066922 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.061897 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.110943 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.049251 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8506 % Double Excitation Contribution : 4.1494 % ||T1||/||T2|| : 4.8063 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 | 28 | | 0.961628 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.044386 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.050054 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0757 % Double Excitation Contribution : 44.9243 % ||T1||/||T2|| : 1.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.715866 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181549 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.489448 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.316272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.148426 Printed all double excitations greater than 0.134051 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.1327868177 3.6133131135 2 0.2621421831 7.1332516630 3 0.5696008991 15.4996289121 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.958413597228954 @@ 7 2 -108.829058231757131 @@ 7 3 -108.521599515782384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8616 % Double Excitation Contribution (+/-): 0.1398 % / 0.9986 % ||T1||/||T2|| : 9.3191 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 | 17 | | 0.979344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.036556 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026164 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.1089 % / 0.8301 % ||T1||/||T2|| : 10.2714 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 | 28 | | 0.969762 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021780 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.020294 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.020534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1164 % Double Excitation Contribution (+/-): 0.1716 % / 10.7120 % ||T1||/||T2|| : 2.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.923946 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.132339 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.071915 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.073324 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.228488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.188803 Printed all double excitations greater than 0.065981 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.1576100483 4.2887875785 2 0.1814587386 4.9377434540 3 0.7993088921 21.7503013658 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.933590366637219 @@ 8 2 -108.909741676304549 @@ 8 3 -108.291891522780062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3960 % Double Excitation Contribution : 3.6040 % ||T1||/||T2|| : 5.1717 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 | 18 | | 0.689075 | | 7 2 | 1 1 | 10 | | -0.689074 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.045707 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.038810 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.038810 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.045707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7053 % Double Excitation Contribution : 5.2947 % ||T1||/||T2|| : 4.2293 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 | 18 | | 0.683364 | | 7 2 | 1 1 | 10 | | 0.683364 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.047148 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.052325 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.052325 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.047148 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062674 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062674 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.050322 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.050322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2263 % Double Excitation Contribution : 23.7737 % ||T1||/||T2|| : 1.7906 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 | 19 | | 0.611335 | | 7 2 | 2 1 | 11 | | 0.611318 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.159914 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.136724 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.136722 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.159918 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.175655 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.110334 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.175658 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.110336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.174615 Printed all double excitations greater than 0.097517 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.0962099521 2.6180059710 2 0.1375507916 3.7429474382 3 0.7227730801 19.6676559792 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.994990462807692 @@ 8 2 -108.953649623308536 @@ 8 3 -108.368427334794532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3068 % Double Excitation Contribution (+/-): 0.0846 % / 0.6086 % ||T1||/||T2|| : 11.9694 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 | 18 | | 0.698167 | | 7 2 | 1 1 | 10 | | 0.698167 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017547 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8739 % Double Excitation Contribution (+/-): 0.0984 % / 1.0277 % ||T1||/||T2|| : 9.3701 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 | 18 | | 0.697900 | | 7 2 | 1 1 | 10 | | -0.697900 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023647 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.023647 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030836 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7479 % Double Excitation Contribution (+/-): 0.8303 % / 95.4219 % ||T1||/||T2|| : 0.1973 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 | 29 | | 0.049980 | | 6 3 | 2 1 | 19 | | -0.061854 | | 7 2 | 2 1 | 11 | | -0.061853 | | 8 1 | 1 3 | 7 | | -0.160367 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.664568 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.664570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.038719 Printed all double excitations greater than 0.196216 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.0912004148940753 Iter. 1: Coupled cluster CC3 energy : -109.1789721828904902 Iter. 2: Coupled cluster CC3 energy : -109.1479180081575322 Iter. 3: Coupled cluster CC3 energy : -109.1506618170945586 Iter. 4: Coupled cluster CC3 energy : -109.1530689698553118 Iter. 5: Coupled cluster CC3 energy : -109.1542655354144671 Iter. 6: Coupled cluster CC3 energy : -109.1552022791438645 Iter. 7: Coupled cluster CC3 energy : -109.1557284677681423 Iter. 8: Coupled cluster CC3 energy : -109.1557884685232125 Iter. 9: Coupled cluster CC3 energy : -109.1557981285233154 Iter. 10: Coupled cluster CC3 energy : -109.1557928098888226 Iter. 11: Coupled cluster CC3 energy : -109.1557970443860057 Iter. 12: Coupled cluster CC3 energy : -109.1557978544996672 Iter. 13: Coupled cluster CC3 energy : -109.1557990572303112 Iter. 14: Coupled cluster CC3 energy : -109.1557997447166883 Iter. 15: Coupled cluster CC3 energy : -109.1558000159147497 Iter. 16: Coupled cluster CC3 energy : -109.1558001293179387 Iter. 17: Coupled cluster CC3 energy : -109.1558001291413120 CC3 energy converged to within 0.10D-07 is -109.155800129141 Final 2-norm of the CC vector function: 3.61105423D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total RSTAR energy: -109.0912004149 Total CC3 energy: -109.1558001291 +--------------------------------------------+ ! 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: 13845 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= 0.365823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1692407344 4.6052746480 2 0.2450024620 6.6668561247 3 0.2979717409 8.1082235265 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.986559394730321 @@ 1 2 -108.910797667182905 @@ 1 3 -108.857828388199096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6772 % Double Excitation Contribution : 99.3228 % ||T1||/||T2|| : 0.0826 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 | 40 | | -0.052431 | | 2 2 | 2 1 | 41 | | 0.018826 | | 3 3 | 1 1 | 47 | | -0.052431 | | 3 3 | 2 1 | 48 | | 0.018826 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.401978 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223852 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.401978 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.016459 Printed all double excitations greater than 0.199322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010968 | | 3 3 | 5 1 | 51 | | 0.010968 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283480 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566968 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283480 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283484 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566974 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003102 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3466 % Double Excitation Contribution : 98.6534 % ||T1||/||T2|| : 0.1168 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 | 40 | | -0.075016 | | 2 2 | 2 1 | 41 | | 0.028241 | | 3 3 | 1 1 | 47 | | 0.075016 | | 3 3 | 2 1 | 48 | | -0.028241 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.510335 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.510335 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.200712 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.200713 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.352413 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.352413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.023209 Printed all double excitations greater than 0.198649 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= 0.297972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171646 4.670725 2 0.247192 6.726448 3 0.300832 8.186068 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= 0.300832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171546 4.668015 2 0.247102 6.723993 3 0.300718 8.182966 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= 0.300718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171550 4.668123 2 0.247106 6.724090 3 0.300723 8.183089 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.855077142434453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6911 % Double Excitation Contribution : 99.3089 % ||T1||/||T2|| : 0.0834 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 | 40 | | -0.053024 | | 2 2 | 2 1 | 41 | | 0.018974 | | 3 3 | 1 1 | 47 | | -0.053024 | | 3 3 | 2 1 | 48 | | 0.018974 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402146 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223693 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402146 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.016626 Printed all double excitations greater than 0.199308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010978 | | 3 3 | 5 1 | 51 | | 0.010978 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283482 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566961 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283482 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283482 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566961 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4477 % Double Excitation Contribution : 98.5523 % ||T1||/||T2|| : 0.1212 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 | 40 | | -0.077991 | | 2 2 | 2 1 | 41 | | 0.029019 | | 3 3 | 1 1 | 47 | | 0.077991 | | 3 3 | 2 1 | 48 | | -0.029019 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.516271 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.516271 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.343104 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.343104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8845 Printed all single excitations greater than 0.024064 Printed all double excitations greater than 0.198547 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= 0.247106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173384 4.718006 2 0.248762 6.769163 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= 0.248762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173328 4.716498 2 0.248712 6.767794 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.907088272319797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7013 % Double Excitation Contribution : 99.2987 % ||T1||/||T2|| : 0.0840 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 | 40 | | -0.053451 | | 2 2 | 2 1 | 41 | | 0.019082 | | 3 3 | 1 1 | 47 | | -0.053451 | | 3 3 | 2 1 | 48 | | 0.019082 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402273 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223582 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402273 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.016748 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010984 | | 3 3 | 5 1 | 51 | | 0.010984 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283480 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566958 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283480 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283480 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566957 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003107 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175763 4.782767 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175686 4.780663 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.980113986505586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7151 % Double Excitation Contribution : 99.2849 % ||T1||/||T2|| : 0.0849 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 | 40 | | -0.054019 | | 2 2 | 2 1 | 41 | | 0.019232 | | 3 3 | 1 1 | 47 | | -0.054019 | | 3 3 | 2 1 | 48 | | 0.019232 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402475 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223408 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402475 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.016913 Printed all double excitations greater than 0.199284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.536997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3220152674 8.7624811628 2 0.3414902746 9.2924230653 3 0.5185034704 14.1091971471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.833784861738238 @@ 1 2 -108.814309854570283 @@ 1 3 -108.637296658747132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3145 % Double Excitation Contribution (+/-): 3.5530 % / 91.1325 % ||T1||/||T2|| : 0.2369 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 | 68 | | -0.222536 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.648140 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.648140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.046106 Printed all double excitations greater than 0.194613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2885 % Double Excitation Contribution (+/-): 63.9897 % / 34.7218 % ||T1||/||T2|| : 0.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.034602 | | 1 1 | 2 3 | 28 | | -0.023006 | | 1 1 | 4 3 | 30 | | -0.025550 | | 5 5 | 1 2 | 68 | | 0.092643 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.280253 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.355651 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.280253 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.355651 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.681230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.022703 Printed all double excitations greater than 0.198707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9889 % Double Excitation Contribution (+/-): 5.7118 % / 14.2993 % ||T1||/||T2|| : 1.9993 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 | 27 | | -0.209753 | | 5 5 | 1 2 | 68 | | 0.835018 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.112610 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.211676 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.112610 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.211676 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.193620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.178873 Printed all double excitations greater than 0.089468 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= 0.518503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167139 4.548084 2 0.322913 8.786914 3 0.342514 9.320275 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= 0.342514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173828 4.730092 2 0.330703 8.998878 3 0.340039 9.252935 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= 0.340039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173916 4.732482 2 0.330800 9.001521 3 0.340149 9.255922 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= 0.340149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173912 4.732376 2 0.330796 9.001404 3 0.340144 9.255797 Converged root to diff. 0.000005 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.815655845966219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1889 % Double Excitation Contribution (+/-): 0.0613 % / 99.7499 % ||T1||/||T2|| : 0.0435 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 | 40 | | -0.028202 | | 2 2 | 5 1 | 44 | | 0.009281 | | 3 3 | 1 1 | 47 | | 0.028202 | | 3 3 | 5 1 | 51 | | -0.009281 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.008691 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2996 % Double Excitation Contribution (+/-): 2.6061 % / 92.0943 % ||T1||/||T2|| : 0.2366 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 | 68 | | -0.221676 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.652967 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.652967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.046042 Printed all double excitations greater than 0.194628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5965 % Double Excitation Contribution (+/-): 15.2403 % / 83.1632 % ||T1||/||T2|| : 0.1274 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 | 40 | | 0.081415 | | 2 2 | 2 1 | 41 | | -0.031967 | | 3 3 | 1 1 | 47 | | -0.081415 | | 3 3 | 2 1 | 48 | | 0.031967 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.260247 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.211105 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.260250 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.211107 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (-) 7936 | 0.847039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.025270 Printed all double excitations greater than 0.198397 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= 0.330796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174240 4.741310 2 0.331176 9.011758 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= 0.331176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174227 4.740945 2 0.331161 9.011355 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.824638926408866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1888 % Double Excitation Contribution (+/-): 0.0612 % / 99.7500 % ||T1||/||T2|| : 0.0435 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 | 40 | | -0.028195 | | 2 2 | 5 1 | 44 | | 0.009281 | | 3 3 | 1 1 | 47 | | 0.028195 | | 3 3 | 5 1 | 51 | | -0.009281 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.008690 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3062 % Double Excitation Contribution (+/-): 2.6019 % / 92.0920 % ||T1||/||T2|| : 0.2367 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 | 68 | | -0.221813 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.652949 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.652949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.046070 Printed all double excitations greater than 0.194622 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179405 4.881846 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179243 4.877446 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179248 4.877584 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.976552202917460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1878 % Double Excitation Contribution (+/-): 0.0610 % / 99.7512 % ||T1||/||T2|| : 0.0434 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 | 40 | | -0.028098 | | 2 2 | 5 1 | 44 | | 0.009300 | | 3 3 | 1 1 | 47 | | 0.028098 | | 3 3 | 5 1 | 51 | | -0.009300 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008668 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.432934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2555005491 6.9525236082 2 0.3039209845 8.2701106781 3 0.3509771202 9.5505732676 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.900299580013694 @@ 2 2 -108.851879144662405 @@ 2 3 -108.804823008907775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5777 % Double Excitation Contribution : 93.4223 % ||T1||/||T2|| : 0.2653 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 | 15 | | 0.071448 | | 6 5 | 1 2 | 46 | | 0.240519 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713724 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.227955 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.051294 Printed all double excitations greater than 0.193310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 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 | 24 | | 0.007419 | | 1 2 | 8 1 | 29 | | 0.005649 | | 2 1 | 5 3 | 19 | | 0.009549 | | 4 3 | 1 1 | 35 | | 0.007419 | | 4 3 | 2 1 | 36 | | 0.005649 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487996 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487995 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487995 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.003284 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9572 % Double Excitation Contribution : 99.0428 % ||T1||/||T2|| : 0.0983 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 | 15 | | -0.036011 | | 6 5 | 1 2 | 46 | | -0.085265 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.429959 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.825855 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.225935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.019567 Printed all double excitations greater than 0.199041 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= 0.350977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063396 2 0.307807 8.375862 3 0.354952 9.658733 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= 0.354952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259388 7.058297 2 0.307626 8.370916 3 0.354767 9.653693 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= 0.354767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259397 7.058554 2 0.307634 8.371148 3 0.354775 9.653927 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.801024817682944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8310 % Double Excitation Contribution : 93.1690 % ||T1||/||T2|| : 0.2708 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 | 15 | | 0.072743 | | 6 5 | 1 2 | 46 | | 0.245237 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713305 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226830 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.565487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.052272 Printed all double excitations greater than 0.193048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 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 | 24 | | 0.007432 | | 1 2 | 8 1 | 29 | | 0.005687 | | 2 1 | 5 3 | 19 | | 0.009553 | | 4 3 | 1 1 | 35 | | 0.007432 | | 4 3 | 2 1 | 36 | | 0.005687 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487656 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487656 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487656 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.003292 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0237 % Double Excitation Contribution : 98.9763 % ||T1||/||T2|| : 0.1017 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 | 15 | | -0.036449 | | 6 5 | 1 2 | 46 | | -0.088656 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.427140 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826062 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.228098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.020235 Printed all double excitations greater than 0.198974 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= 0.307634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261596 7.118402 2 0.309744 8.428566 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= 0.309744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261501 7.115805 2 0.309651 8.426042 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.846148790749240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9705 % Double Excitation Contribution : 93.0295 % ||T1||/||T2|| : 0.2737 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 | 15 | | 0.073423 | | 6 5 | 1 2 | 46 | | 0.247804 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713015 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226267 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.052804 Printed all double excitations greater than 0.192904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 24 | | 0.007446 | | 1 2 | 8 1 | 29 | | 0.005706 | | 2 1 | 5 3 | 19 | | 0.009557 | | 4 3 | 1 1 | 35 | | 0.007446 | | 4 3 | 2 1 | 36 | | 0.005706 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487479 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487479 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487479 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263658 7.174493 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263565 7.171970 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.892235083597328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1057 % Double Excitation Contribution : 92.8943 % ||T1||/||T2|| : 0.2766 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 | 15 | | 0.074089 | | 6 5 | 1 2 | 46 | | 0.250261 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.712839 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.225684 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.053313 Printed all double excitations greater than 0.192763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.396358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154985717 5.8640144315 2 0.2674767629 7.2784129637 3 0.2876745100 7.8280216189 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.940301557431837 @@ 2 2 -108.888323366196985 @@ 2 3 -108.868125619144493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9176 % Double Excitation Contribution (+/-): 3.8154 % / 94.2670 % ||T1||/||T2|| : 0.1398 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 | 15 | | 0.101139 | | 2 1 | 2 3 | 16 | | -0.038200 | | 6 5 | 1 2 | 46 | | -0.080107 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640633 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.665173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.027696 Printed all double excitations greater than 0.198073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7107 % Double Excitation Contribution (+/-): 33.4240 % / 52.8653 % ||T1||/||T2|| : 0.3986 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 | 46 | | 0.363715 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.208682 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.567712 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.579811 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.349679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.074056 Printed all double excitations greater than 0.185784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1681 % Double Excitation Contribution (+/-): 0.1356 % / 99.6963 % ||T1||/||T2|| : 0.0410 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 | 24 | | -0.023300 | | 1 2 | 8 1 | 29 | | -0.009471 | | 2 1 | 5 3 | 19 | | 0.018794 | | 4 3 | 1 1 | 35 | | -0.023301 | | 4 3 | 2 1 | 36 | | -0.009471 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490501 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490504 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490504 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.008199 Printed all double excitations greater than 0.199832 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= 0.287675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220729 6.006355 2 0.273511 7.442624 3 0.292906 7.970369 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= 0.292906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220491 5.999862 2 0.273244 7.435348 3 0.292667 7.963870 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= 0.292667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220502 6.000162 2 0.273255 7.435644 3 0.292678 7.964168 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.863122325653137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8444 % Double Excitation Contribution (+/-): 3.8522 % / 94.3034 % ||T1||/||T2|| : 0.1371 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 | 15 | | 0.103109 | | 2 1 | 2 3 | 16 | | -0.038239 | | 6 5 | 1 2 | 46 | | -0.072471 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640887 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.027162 Printed all double excitations greater than 0.198147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5998 % Double Excitation Contribution (+/-): 32.9897 % / 52.4104 % ||T1||/||T2|| : 0.4135 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 | 46 | | 0.375327 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209632 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.564017 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.577090 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.347356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.076419 Printed all double excitations greater than 0.184824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1705 % Double Excitation Contribution (+/-): 0.1353 % / 99.6942 % ||T1||/||T2|| : 0.0413 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 | 24 | | -0.023535 | | 1 2 | 8 1 | 29 | | -0.009503 | | 2 1 | 5 3 | 19 | | 0.018819 | | 4 3 | 1 1 | 35 | | -0.023535 | | 4 3 | 2 1 | 36 | | -0.009503 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490375 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490375 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490375 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.008259 Printed all double excitations greater than 0.199829 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= 0.273255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221385 6.024180 2 0.274260 7.463001 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= 0.274260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221339 6.022944 2 0.274215 7.461781 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.881584720009499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8355 % Double Excitation Contribution (+/-): 3.8585 % / 94.3060 % ||T1||/||T2|| : 0.1367 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 | 15 | | 0.103471 | | 2 1 | 2 3 | 16 | | -0.038251 | | 6 5 | 1 2 | 46 | | -0.071291 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640918 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.027096 Printed all double excitations greater than 0.198156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7444 % Double Excitation Contribution (+/-): 32.9204 % / 52.3352 % ||T1||/||T2|| : 0.4159 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 | 46 | | 0.377177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209774 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.563423 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.576629 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.347014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.076797 Printed all double excitations greater than 0.184668 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223668 6.086308 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223568 6.083585 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223572 6.083702 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.932228171748747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8091 % Double Excitation Contribution (+/-): 3.8703 % / 94.3206 % ||T1||/||T2|| : 0.1357 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 | 15 | | 0.104305 | | 2 1 | 2 3 | 16 | | -0.038274 | | 6 5 | 1 2 | 46 | | -0.068051 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.641021 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.026901 Printed all double excitations greater than 0.198183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.432934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2555005415 6.9525234008 2 0.3039209775 8.2701104870 3 0.3509771130 9.5505730705 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.900299587634152 @@ 3 2 -108.851879151685353 @@ 3 3 -108.804823016151403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5777 % Double Excitation Contribution : 93.4223 % ||T1||/||T2|| : 0.2653 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 | 15 | | 0.071448 | | 7 5 | 1 2 | 46 | | 0.240519 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.227955 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713724 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.051294 Printed all double excitations greater than 0.193310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 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 | 27 | | 0.007420 | | 1 3 | 8 1 | 32 | | 0.005649 | | 3 1 | 5 3 | 19 | | -0.009549 | | 4 2 | 1 1 | 22 | | -0.007419 | | 4 2 | 2 1 | 23 | | -0.005649 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487995 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487996 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487995 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.003284 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9572 % Double Excitation Contribution : 99.0428 % ||T1||/||T2|| : 0.0983 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 | 15 | | -0.036011 | | 7 5 | 1 2 | 46 | | -0.085265 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.429959 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.225935 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.825855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.019567 Printed all double excitations greater than 0.199041 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= 0.350977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063396 2 0.307807 8.375862 3 0.354952 9.658733 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= 0.354952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259388 7.058297 2 0.307626 8.370916 3 0.354767 9.653693 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= 0.354767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259397 7.058554 2 0.307634 8.371148 3 0.354775 9.653927 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.801024817823205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8310 % Double Excitation Contribution : 93.1690 % ||T1||/||T2|| : 0.2708 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 | 15 | | 0.072743 | | 7 5 | 1 2 | 46 | | 0.245237 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226830 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713305 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.565487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.052272 Printed all double excitations greater than 0.193048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 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 | 27 | | 0.007432 | | 1 3 | 8 1 | 32 | | 0.005687 | | 3 1 | 5 3 | 19 | | -0.009553 | | 4 2 | 1 1 | 22 | | -0.007432 | | 4 2 | 2 1 | 23 | | -0.005687 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487656 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487656 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487656 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.003292 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0237 % Double Excitation Contribution : 98.9763 % ||T1||/||T2|| : 0.1017 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 | 15 | | -0.036449 | | 7 5 | 1 2 | 46 | | -0.088656 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.427140 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.228098 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.020235 Printed all double excitations greater than 0.198974 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= 0.307634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261596 7.118402 2 0.309744 8.428566 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= 0.309744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261501 7.115805 2 0.309651 8.426042 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.846148790748387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9705 % Double Excitation Contribution : 93.0295 % ||T1||/||T2|| : 0.2737 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 | 15 | | 0.073423 | | 7 5 | 1 2 | 46 | | 0.247804 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226267 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713015 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.052804 Printed all double excitations greater than 0.192904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 27 | | 0.007446 | | 1 3 | 8 1 | 32 | | 0.005706 | | 3 1 | 5 3 | 19 | | -0.009557 | | 4 2 | 1 1 | 22 | | -0.007446 | | 4 2 | 2 1 | 23 | | -0.005706 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487479 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487479 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487479 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263658 7.174493 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263565 7.171970 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.892235083597342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1057 % Double Excitation Contribution : 92.8943 % ||T1||/||T2|| : 0.2766 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 | 15 | | 0.074089 | | 7 5 | 1 2 | 46 | | 0.250261 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.225684 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.712839 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.053313 Printed all double excitations greater than 0.192763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.396358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154985482 5.8640137905 2 0.2674767388 7.2784123056 3 0.3308976391 9.0041827927 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.940301580986315 @@ 3 2 -108.888323390381743 @@ 3 3 -108.824902490006266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9176 % Double Excitation Contribution (+/-): 3.8154 % / 94.2670 % ||T1||/||T2|| : 0.1398 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 | 15 | | -0.101138 | | 3 1 | 2 3 | 16 | | 0.038200 | | 7 5 | 1 2 | 46 | | 0.080108 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640633 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.665173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.027695 Printed all double excitations greater than 0.198073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7107 % Double Excitation Contribution (+/-): 33.4240 % / 52.8653 % ||T1||/||T2|| : 0.3986 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 | 46 | | 0.363715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.579811 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.208681 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.567713 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.349679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.074056 Printed all double excitations greater than 0.185784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0599 % Double Excitation Contribution (+/-): 0.7902 % / 97.1499 % ||T1||/||T2|| : 0.1450 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 | 25 | | 0.041878 | | 3 1 | 1 3 | 15 | | -0.065305 | | 7 5 | 1 2 | 46 | | -0.113677 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.408860 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.258864 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.813184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.028705 Printed all double excitations greater than 0.197929 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= 0.330898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218716 5.951556 2 0.271194 7.379565 3 0.334093 9.091135 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= 0.334093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218563 5.947394 2 0.271019 7.374813 3 0.333941 9.086995 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= 0.333941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218570 5.947593 2 0.271027 7.375012 3 0.333948 9.087182 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.821852310142717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8708 % Double Excitation Contribution (+/-): 3.8399 % / 94.2893 % ||T1||/||T2|| : 0.1381 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 | 15 | | -0.102353 | | 3 1 | 2 3 | 16 | | 0.038217 | | 7 5 | 1 2 | 46 | | 0.075391 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640797 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.027355 Printed all double excitations greater than 0.198120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2381 % Double Excitation Contribution (+/-): 33.1683 % / 52.5936 % ||T1||/||T2|| : 0.4075 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 | 46 | | 0.370643 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.578174 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209324 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.565542 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.348296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.075467 Printed all double excitations greater than 0.185215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3905 % Double Excitation Contribution (+/-): 0.8481 % / 96.7614 % ||T1||/||T2|| : 0.1565 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 | 25 | | 0.043194 | | 3 1 | 1 3 | 15 | | -0.066188 | | 7 5 | 1 2 | 46 | | -0.126312 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.408376 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.256389 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.811925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.030922 Printed all double excitations greater than 0.197595 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= 0.271027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221484 6.026897 2 0.274376 7.466158 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= 0.274376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221333 6.022775 2 0.274207 7.461539 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= 0.274207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221341 6.022984 2 0.274214 7.461745 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.881586039393284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8336 % Double Excitation Contribution (+/-): 3.8598 % / 94.3066 % ||T1||/||T2|| : 0.1367 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 | 15 | | -0.103442 | | 3 1 | 2 3 | 16 | | 0.038240 | | 7 5 | 1 2 | 46 | | 0.071206 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640947 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.027082 Printed all double excitations greater than 0.198158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7529 % Double Excitation Contribution (+/-): 32.9149 % / 52.3322 % ||T1||/||T2|| : 0.4160 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 | 46 | | 0.377290 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.576607 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209763 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.563377 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.346999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.076819 Printed all double excitations greater than 0.184659 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223668 6.086308 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223568 6.083585 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223572 6.083702 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.932228186662940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8091 % Double Excitation Contribution (+/-): 3.8710 % / 94.3200 % ||T1||/||T2|| : 0.1357 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 | 15 | | -0.104306 | | 3 1 | 2 3 | 16 | | 0.038274 | | 7 5 | 1 2 | 46 | | 0.068044 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.641026 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.026900 Printed all double excitations greater than 0.198183 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.376202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446580826 6.6574850863 2 0.2975177033 8.0958685325 3 0.3104454385 8.4476501036 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.911142046519117 @@ 4 2 -108.858282425889001 @@ 4 3 -108.845354690629151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009539 | | 3 2 | 5 1 | 14 | | 0.009539 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493141 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493141 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493141 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002698 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7154 % Double Excitation Contribution : 99.2846 % ||T1||/||T2|| : 0.0849 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 | 17 | | -0.054650 | | 2 3 | 2 1 | 18 | | 0.020617 | | 3 2 | 1 1 | 10 | | -0.054650 | | 3 2 | 2 1 | 11 | | 0.020617 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.294903 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.632911 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.632911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.016916 Printed all double excitations greater than 0.199283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6534 % Double Excitation Contribution : 99.3466 % ||T1||/||T2|| : 0.0811 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 | 17 | | -0.053329 | | 2 3 | 2 1 | 18 | | 0.018686 | | 3 2 | 1 1 | 10 | | -0.053329 | | 3 2 | 2 1 | 11 | | 0.018686 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.661595 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.661595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.016167 Printed all double excitations greater than 0.199346 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= 0.310445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246798 6.715724 2 0.300321 8.172158 3 0.312770 8.510918 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= 0.312770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246724 6.713705 2 0.300227 8.169599 3 0.312690 8.508721 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.843110360586479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009547 | | 3 2 | 5 1 | 14 | | 0.009547 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493136 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493136 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493136 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002700 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7682 % Double Excitation Contribution : 99.2318 % ||T1||/||T2|| : 0.0880 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 | 17 | | -0.056782 | | 2 3 | 2 1 | 18 | | 0.021173 | | 3 2 | 1 1 | 10 | | -0.056782 | | 3 2 | 2 1 | 11 | | 0.021173 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.291622 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.631117 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.631117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.017529 Printed all double excitations greater than 0.199230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6474 % Double Excitation Contribution : 99.3526 % ||T1||/||T2|| : 0.0807 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 | 17 | | -0.053138 | | 2 3 | 2 1 | 18 | | 0.018476 | | 3 2 | 1 1 | 10 | | -0.053138 | | 3 2 | 2 1 | 11 | | 0.018476 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.659579 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.659579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.016092 Printed all double excitations greater than 0.199352 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= 0.300227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247121 6.724516 2 0.300738 8.183494 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= 0.300738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247105 6.724076 2 0.300717 8.182932 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.855082908440480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009547 | | 3 2 | 5 1 | 14 | | 0.009547 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493136 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493136 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493136 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002700 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7787 % Double Excitation Contribution : 99.2213 % ||T1||/||T2|| : 0.0886 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 | 17 | | -0.057196 | | 2 3 | 2 1 | 18 | | 0.021283 | | 3 2 | 1 1 | 10 | | -0.057196 | | 3 2 | 2 1 | 11 | | 0.021283 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.291132 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.630678 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.630678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.017648 Printed all double excitations greater than 0.199220 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248762 6.769162 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248712 6.767788 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.907088475351301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009554 | | 3 2 | 5 1 | 14 | | 0.009554 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493133 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493133 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493133 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002702 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.391180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1720745472 4.6823866159 2 0.2246465677 6.1129440652 3 0.3274459680 8.9102580442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.983725581966866 @@ 4 2 -108.931153561439700 @@ 4 3 -108.828354161105409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1893 % Double Excitation Contribution (+/-): 0.0613 % / 99.7494 % ||T1||/||T2|| : 0.0435 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 | 17 | | 0.028243 | | 2 3 | 5 1 | 21 | | 0.009276 | | 3 2 | 1 1 | 10 | | 0.028243 | | 3 2 | 5 1 | 14 | | 0.009276 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.482843 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490673 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.482843 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008701 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5270 % Double Excitation Contribution (+/-): 0.2019 % / 99.2711 % ||T1||/||T2|| : 0.0728 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 | 17 | | -0.049656 | | 3 2 | 1 1 | 10 | | 0.049656 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.461612 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.505335 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.461612 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.505335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.014518 Printed all double excitations greater than 0.199472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1820 % Double Excitation Contribution (+/-): 10.7218 % / 87.0962 % ||T1||/||T2|| : 0.1494 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 | 17 | | 0.095468 | | 2 3 | 2 1 | 18 | | -0.038930 | | 3 2 | 1 1 | 10 | | -0.095468 | | 3 2 | 2 1 | 11 | | 0.038930 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.403418 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425958 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.216249 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.345807 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425958 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.345807 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.216250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.029543 Printed all double excitations greater than 0.197806 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= 0.327446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174357 4.744505 2 0.227306 6.185312 3 0.330143 8.983638 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= 0.330143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174263 4.741925 2 0.227198 6.182362 3 0.330033 8.980642 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= 0.330033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174266 4.742030 2 0.227202 6.182484 3 0.330037 8.980757 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.825763383545222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1887 % Double Excitation Contribution (+/-): 0.0613 % / 99.7500 % ||T1||/||T2|| : 0.0435 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 | 17 | | 0.028185 | | 2 3 | 5 1 | 21 | | 0.009285 | | 3 2 | 1 1 | 10 | | 0.028185 | | 3 2 | 5 1 | 14 | | 0.009285 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.482920 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490606 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.482920 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008688 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5279 % Double Excitation Contribution (+/-): 0.1974 % / 99.2747 % ||T1||/||T2|| : 0.0728 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 | 17 | | -0.049690 | | 3 2 | 1 1 | 10 | | 0.049690 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.462839 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504483 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.462839 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.014531 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2944 % Double Excitation Contribution (+/-): 10.7399 % / 86.9657 % ||T1||/||T2|| : 0.1532 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 | 17 | | 0.098128 | | 2 3 | 2 1 | 18 | | -0.039464 | | 3 2 | 1 1 | 10 | | -0.098128 | | 3 2 | 2 1 | 11 | | 0.039464 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.397374 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425350 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.216362 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.348947 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425350 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.348948 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.216362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.030294 Printed all double excitations greater than 0.197692 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= 0.227202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177724 4.836126 2 0.231200 6.291267 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= 0.231200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177594 4.832582 2 0.231051 6.287205 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= 0.231051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177599 4.832714 2 0.231056 6.287356 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.924744055247544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1881 % Double Excitation Contribution (+/-): 0.0610 % / 99.7509 % ||T1||/||T2|| : 0.0434 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 | 17 | | 0.028126 | | 2 3 | 5 1 | 21 | | 0.009297 | | 3 2 | 1 1 | 10 | | 0.028126 | | 3 2 | 5 1 | 14 | | 0.009297 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.483228 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490321 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.483228 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008674 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5295 % Double Excitation Contribution (+/-): 0.1909 % / 99.2796 % ||T1||/||T2|| : 0.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.049754 | | 3 2 | 1 1 | 10 | | 0.049754 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.464691 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503161 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.464691 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.014554 Printed all double excitations greater than 0.199470 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179300 4.878997 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179246 4.877544 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.976553668268238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1878 % Double Excitation Contribution (+/-): 0.0610 % / 99.7512 % ||T1||/||T2|| : 0.0434 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 | 17 | | 0.028095 | | 2 3 | 5 1 | 21 | | 0.009303 | | 3 2 | 1 1 | 10 | | 0.028095 | | 3 2 | 5 1 | 14 | | 0.009303 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.483293 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490258 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.483293 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008667 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.564351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0756535866 2.0586388114 2 0.1099820159 2.9927628912 3 0.3890735017 10.5872285396 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.080146542555866 @@ 5 2 -109.045818113228719 @@ 5 3 -108.766726627482214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4603 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 | 29 | | 0.235042 | | 6 2 | 1 1 | 43 | | -0.667338 | | 7 3 | 1 1 | 51 | | -0.667338 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.036302 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.036302 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060794 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5456 % Double Excitation Contribution : 3.4544 % ||T1||/||T2|| : 5.2866 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 | 43 | | -0.693406 | | 7 3 | 1 1 | 51 | | 0.693406 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.073602 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.073602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4756 % Double Excitation Contribution : 7.5244 % ||T1||/||T2|| : 3.5057 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 | 29 | | 0.914246 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.114711 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.063777 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.057494 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.063777 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.057494 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.074309 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.074309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054861 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= 0.389074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128516 3.497086 2 0.135916 3.698471 3 0.410465 11.169319 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= 0.410465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126603 3.445035 2 0.130218 3.543415 3 0.408053 11.103680 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= 0.408053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126819 3.450926 2 0.130881 3.561443 3 0.408330 11.111229 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= 0.408330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126797 3.450324 2 0.130811 3.559555 3 0.408302 11.110463 Converged root to diff. 0.000028 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.747498128207837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3871 % Double Excitation Contribution : 3.6129 % ||T1||/||T2|| : 5.1651 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 | 43 | | -0.692586 | | 7 3 | 1 1 | 51 | | 0.692586 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.073265 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.073265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7130 % Double Excitation Contribution : 3.2870 % ||T1||/||T2|| : 5.4243 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 | 29 | | 0.328189 | | 6 2 | 1 1 | 43 | | -0.646667 | | 7 3 | 1 1 | 51 | | -0.646667 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037658 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037658 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061685 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2994 % Double Excitation Contribution : 7.7006 % ||T1||/||T2|| : 3.4621 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 | 29 | | 0.890758 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.116986 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.066840 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.066840 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.078501 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.078501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.192145 Printed all double excitations greater than 0.055500 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= 0.130811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146646 3.990446 2 0.183914 5.004561 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= 0.183914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905432 2 0.176416 4.800514 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= 0.176416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143979 3.917872 2 0.177530 4.830850 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= 0.177530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143914 3.916105 2 0.177364 4.826325 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= 0.177364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143924 3.916369 2 0.177386 4.826909 Converged root to diff. -0.000021 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.978414497332352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1922 % Double Excitation Contribution : 3.8078 % ||T1||/||T2|| : 5.0261 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 | 43 | | -0.691584 | | 7 3 | 1 1 | 51 | | 0.691584 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.041705 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.041705 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072640 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4909 % Double Excitation Contribution : 3.5091 % ||T1||/||T2|| : 5.2438 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 | 29 | | 0.429046 | | 6 2 | 1 1 | 43 | | -0.615315 | | 7 3 | 1 1 | 51 | | -0.615315 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.042587 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039648 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039648 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060984 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037465 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145898 3.970095 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145786 3.967039 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145792 3.967209 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.010007872692015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1700 % Double Excitation Contribution : 3.8300 % ||T1||/||T2|| : 5.0109 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 | 43 | | -0.691468 | | 7 3 | 1 1 | 51 | | 0.691468 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.042710 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.042710 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072553 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039141 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.255795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0263953570 0.7182542009 2 0.0794486155 2.1619068004 3 0.2449796831 6.6662362796 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.129404772133682 @@ 5 2 -109.076351513673629 @@ 5 3 -108.910820446074666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3691 % Double Excitation Contribution (+/-): 0.1451 % / 0.4858 % ||T1||/||T2|| : 12.5500 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 | 43 | | 0.694458 | | 7 3 | 1 1 | 51 | | 0.694458 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004909 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004172 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008751 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006277 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005793 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008751 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006277 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005793 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004909 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004172 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009499 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005753 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004048 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003212 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005872 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003961 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010866 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005121 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004611 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003415 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005753 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003961 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003415 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005121 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004611 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004417 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009499 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009401 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004311 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003548 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003569 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004431 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010866 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004048 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003212 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005872 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004319 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004319 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003887 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012649 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006765 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004289 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012649 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004289 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004210 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005776 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003944 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003567 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003778 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008701 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003819 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003471 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004210 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006813 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006629 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005113 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014600 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003647 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013062 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004749 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004488 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004815 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013062 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012649 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004289 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003887 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012649 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006765 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004289 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005776 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003944 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003567 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003778 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008701 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004210 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003819 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003471 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004210 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013062 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006813 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006629 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005113 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013062 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004749 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004488 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004488 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014600 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003647 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004815 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004431 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009401 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004311 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003548 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004417 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.0978 % / 0.5150 % ||T1||/||T2|| : 12.7344 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 | 43 | | 0.700829 | | 7 3 | 1 1 | 51 | | -0.700829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004517 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008007 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005455 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006127 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008007 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005455 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006127 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004517 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.008978 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007219 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005608 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012846 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005129 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004056 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005038 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003885 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009072 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004280 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005290 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004642 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005112 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004163 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005608 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003885 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004280 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005290 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005112 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006135 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008978 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012846 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005129 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004642 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004163 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007219 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009072 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004056 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005038 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003856 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003856 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003150 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003150 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003172 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003666 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012483 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006679 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004612 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003639 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004020 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003763 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007730 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003741 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003167 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003260 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003857 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005754 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003501 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003301 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004077 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004458 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004536 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006430 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013753 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003446 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012766 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004699 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003489 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004176 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003892 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004615 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003172 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003666 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012483 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006679 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004282 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004612 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003639 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004020 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003763 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007730 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003741 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003167 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003260 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003489 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004176 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003892 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003857 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005754 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004536 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003501 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003301 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004077 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012766 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004699 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004458 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006430 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013753 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003446 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004615 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005942 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006550 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008295 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004860 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005769 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007272 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003625 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005942 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006550 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006135 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008295 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003625 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004860 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005769 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.1481 % / 0.8817 % ||T1||/||T2|| : 9.8033 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 | 29 | | 0.965699 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029055 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 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= 0.244980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026468 0.720242 2 0.079923 2.174822 3 0.245212 6.672548 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= 0.245212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026467 0.720207 2 0.079913 2.174551 3 0.245207 6.672418 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.910593262961953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3693 % Double Excitation Contribution (+/-): 0.1450 % / 0.4857 % ||T1||/||T2|| : 12.5524 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 | 43 | | 0.694426 | | 7 3 | 1 1 | 51 | | 0.694426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004913 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004173 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008761 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006284 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005793 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008761 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006284 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005793 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004913 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004173 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009490 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005738 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004045 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003212 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005873 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003960 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010858 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005118 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004607 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003415 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005738 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003960 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003415 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005118 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004607 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004413 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009490 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009391 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004308 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003547 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003568 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004430 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010858 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004045 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003212 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005873 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004320 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004320 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003885 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012647 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006765 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004288 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012647 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004288 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004211 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005779 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003943 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003566 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003777 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008702 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003818 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003469 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004211 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006811 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006627 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005113 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014600 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003648 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013060 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004749 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008286 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004488 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004815 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013060 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012647 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004288 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003885 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012647 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006765 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004288 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005779 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003943 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003566 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003777 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008702 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004211 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003818 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003469 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004211 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013060 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006811 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006627 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005113 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008286 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013060 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004749 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004488 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004488 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014600 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003648 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004815 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004430 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009391 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004308 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003547 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004413 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.0978 % / 0.5156 % ||T1||/||T2|| : 12.7290 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 | 43 | | 0.700818 | | 7 3 | 1 1 | 51 | | -0.700818 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004523 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008028 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005468 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006133 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008028 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005468 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006133 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004523 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009070 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007270 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005586 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012844 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005128 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004055 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005039 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003886 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009067 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004278 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005289 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004642 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005109 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004162 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005586 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003886 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004278 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005289 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005109 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006120 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009070 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012844 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005128 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004642 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004162 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007270 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009067 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004055 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005039 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003860 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003151 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003151 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003172 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003666 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012484 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006680 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004613 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003638 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004021 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003763 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007732 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003742 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003166 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003261 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003870 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005763 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003503 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003302 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004077 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004458 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004537 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006402 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013746 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003445 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012768 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004700 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003490 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004177 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003892 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004616 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003172 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003666 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012484 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006680 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004282 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004613 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003638 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004021 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003763 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007732 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003742 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003166 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003261 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003490 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004177 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003892 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003870 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005763 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004537 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003503 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003302 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004077 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012768 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004700 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004458 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006402 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013746 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003445 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004616 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005942 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006550 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008292 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004859 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005770 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007273 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003623 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005942 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006550 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006120 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008292 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003623 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004859 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005770 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.1481 % / 0.8817 % ||T1||/||T2|| : 9.8035 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 | 29 | | 0.965663 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029060 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 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= 0.079913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027473 0.747571 2 0.086332 2.349227 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= 0.086332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027431 0.746437 2 0.086118 2.343400 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= 0.086118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027432 0.746464 2 0.086126 2.343596 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.069674573139821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3732 % Double Excitation Contribution (+/-): 0.1438 % / 0.4830 % ||T1||/||T2|| : 12.5913 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 | 43 | | 0.693986 | | 7 3 | 1 1 | 51 | | 0.693986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004967 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004181 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008875 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006346 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005799 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008875 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006346 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005799 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004967 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004181 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009419 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005466 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004029 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003213 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005892 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003953 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010796 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005094 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004558 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003417 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005466 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003953 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003417 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005094 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004558 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004382 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009419 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009276 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004275 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003534 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003558 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004422 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010796 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004029 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003213 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005892 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004353 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004353 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003860 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012609 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006747 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012609 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004282 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004226 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005806 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003921 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003533 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003764 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008712 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003801 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003431 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004226 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006772 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006603 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005099 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004483 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014452 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003619 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013025 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004742 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004483 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004812 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013025 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012609 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004282 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003860 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012609 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006747 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004282 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005806 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003921 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003533 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003764 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008712 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004226 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003801 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003431 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004226 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013025 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006772 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006603 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005099 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013025 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004742 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004483 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004483 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014452 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003619 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004812 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004422 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009276 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004275 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003534 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004382 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.003167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3820 % Double Excitation Contribution (+/-): 0.0958 % / 0.5223 % ||T1||/||T2|| : 12.6809 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 | 43 | | 0.700637 | | 7 3 | 1 1 | 51 | | -0.700637 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004591 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008254 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006182 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008254 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005574 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006182 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004591 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010245 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007846 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003345 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005166 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012857 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005109 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004045 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005046 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003881 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008958 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004257 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005270 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004626 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005094 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004146 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005166 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003881 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004257 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005270 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005094 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005817 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010245 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012857 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005109 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004626 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004146 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007846 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003345 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008958 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004045 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005046 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003888 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003888 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003152 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003152 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003174 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003662 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012471 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006682 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004283 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004617 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003604 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004027 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003761 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007745 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003766 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003163 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003267 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003970 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005832 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003507 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003305 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004076 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004459 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004579 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005928 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013740 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003446 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012749 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004707 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003496 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003879 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004623 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003174 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003662 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012471 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006682 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004283 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004617 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003604 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004027 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003761 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007745 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003766 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003163 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003267 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003496 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003879 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003970 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005832 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004579 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003507 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003305 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004076 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012749 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004707 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004459 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005928 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013740 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003446 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004623 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005944 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006551 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008257 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005767 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007270 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003597 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005944 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006551 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005817 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008257 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003597 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005767 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.027432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027752 0.755167 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.027752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027750 0.755128 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.128049684227989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3745 % Double Excitation Contribution (+/-): 0.1434 % / 0.4821 % ||T1||/||T2|| : 12.6048 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 | 43 | | 0.693851 | | 7 3 | 1 1 | 51 | | 0.693851 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004983 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004180 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008909 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006364 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005802 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008909 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006364 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005802 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004983 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004180 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009394 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005381 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004023 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003213 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005898 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003950 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010775 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005086 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004543 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003417 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005381 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003950 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003417 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005086 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004543 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004372 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009394 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009238 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004265 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003529 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003554 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004419 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010775 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004023 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003213 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005898 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004363 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004363 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003852 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012597 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006740 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004280 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012597 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004280 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004230 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005813 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003914 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003522 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003760 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008714 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003795 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003419 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004230 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006758 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006595 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005092 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004481 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014402 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003610 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013014 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004740 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008252 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004481 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004810 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013014 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012597 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004280 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003852 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012597 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006740 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004280 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005813 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003914 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003522 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003760 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008714 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004230 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003795 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003419 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004230 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013014 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006758 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006595 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005092 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008252 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013014 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004740 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004481 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004481 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014402 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003610 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004810 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004419 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009238 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004265 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003529 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004372 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003163 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.556099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1384614934 3.7677288962 2 0.2660840155 7.2405143776 3 0.4870175936 13.2524228572 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017338635703936 @@ 6 2 -108.889716113654146 @@ 6 3 -108.668782535514836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6481 % Double Excitation Contribution : 4.3519 % ||T1||/||T2|| : 4.6881 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 | 17 | | 0.973875 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069312 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087320 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.045276 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195600 Printed all double excitations greater than 0.041723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1475 % Double Excitation Contribution : 3.8525 % ||T1||/||T2|| : 4.9957 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 | 25 | | 0.969481 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053886 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063160 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1977 % Double Excitation Contribution : 64.8023 % ||T1||/||T2|| : 0.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.572144 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603273 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.247614 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.381778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.118655 Printed all double excitations greater than 0.161000 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= 0.487018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143452 3.903537 2 0.270883 7.371115 3 0.491203 13.366319 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= 0.491203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143175 3.895999 2 0.270615 7.363798 3 0.490965 13.359828 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= 0.490965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143190 3.896410 2 0.270629 7.364200 3 0.490981 13.360267 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.664819327654826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5218 % Double Excitation Contribution : 4.4782 % ||T1||/||T2|| : 4.6185 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 | 17 | | 0.973125 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069818 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090726 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.047590 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.046157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1320 % Double Excitation Contribution : 3.8680 % ||T1||/||T2|| : 4.9853 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 | 25 | | 0.969162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053575 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063007 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0908 % Double Excitation Contribution : 63.9092 % ||T1||/||T2|| : 0.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.579046 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598395 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.243100 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.381397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.120151 Printed all double excitations greater than 0.159887 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= 0.270629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155003 4.217857 2 0.282503 7.687296 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= 0.282503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154485 4.203753 2 0.281968 7.672740 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= 0.281968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154508 4.204363 2 0.281991 7.673372 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.873808890785071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4663 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 | 17 | | 0.971310 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.070804 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.098301 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.052538 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0935 % Double Excitation Contribution : 3.9065 % ||T1||/||T2|| : 4.9597 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 | 25 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052711 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.062384 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.042458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039530 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159563 4.341923 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159382 4.337014 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159389 4.337183 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.996411586132965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1056 % Double Excitation Contribution : 4.8944 % ||T1||/||T2|| : 4.4081 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 | 17 | | 0.970530 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071109 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.101263 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.054396 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.569601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016812463 2.7668874604 2 0.2287015180 6.2232848752 3 0.4989895718 13.5781969543 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.054118882828476 @@ 6 2 -108.927098611159280 @@ 6 3 -108.656810557368985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9525 % Double Excitation Contribution (+/-): 0.1864 % / 0.8611 % ||T1||/||T2|| : 9.7192 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 | 17 | | 0.985571 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026737 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031178 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0713 % Double Excitation Contribution (+/-): 0.1167 % / 0.8121 % ||T1||/||T2|| : 10.3283 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 | 25 | | 0.977392 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027313 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022245 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4534 % Double Excitation Contribution (+/-): 9.1566 % / 72.3899 % ||T1||/||T2|| : 0.4757 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 | 49 | | 0.136737 | | 6 1 | 1 2 | 9 | | -0.391603 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.605216 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.260394 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.532278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.085915 Printed all double excitations greater than 0.180606 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= 0.498990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106099 2.887090 2 0.232815 6.335216 3 0.504290 13.722427 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= 0.504290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105796 2.878857 2 0.232530 6.327453 3 0.503914 13.712211 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= 0.503914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105817 2.879434 2 0.232549 6.327987 3 0.503943 13.712977 Converged root to diff. -0.000028 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.651857466732054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9404 % Double Excitation Contribution (+/-): 0.1835 % / 0.8761 % ||T1||/||T2|| : 9.6630 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 | 17 | | 0.985323 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026389 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.032110 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0714 % Double Excitation Contribution (+/-): 0.1158 % / 0.8128 % ||T1||/||T2|| : 10.3292 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 | 25 | | 0.977168 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027130 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022280 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.025344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2672 % Double Excitation Contribution (+/-): 8.5494 % / 70.1834 % ||T1||/||T2|| : 0.5197 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 | 49 | | 0.137486 | | 6 1 | 1 2 | 9 | | -0.426478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.588068 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.251542 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.534035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.092233 Printed all double excitations greater than 0.177463 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= 0.232549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117837 3.206518 2 0.244278 6.647136 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= 0.244278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117435 3.195557 2 0.243876 6.636202 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= 0.243876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117448 3.195929 2 0.243889 6.636568 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.911910731466335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9086 % Double Excitation Contribution (+/-): 0.1748 % / 0.9166 % ||T1||/||T2|| : 9.5197 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 | 17 | | 0.984566 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025327 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034444 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0729 % Double Excitation Contribution (+/-): 0.1132 % / 0.8139 % ||T1||/||T2|| : 10.3375 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 | 25 | | 0.976421 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026502 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022280 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019257 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121421 3.304040 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121310 3.301012 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121313 3.301097 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.034487040449164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.1719 % / 0.9283 % ||T1||/||T2|| : 9.4813 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 | 17 | | 0.984294 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024958 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035071 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.556099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1384614934 3.7677288962 2 0.2660840155 7.2405143776 3 0.4870175936 13.2524228572 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017338635703936 @@ 7 2 -108.889716113654146 @@ 7 3 -108.668782535514836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6481 % Double Excitation Contribution : 4.3519 % ||T1||/||T2|| : 4.6881 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 | 17 | | 0.973875 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069312 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.045276 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087320 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195600 Printed all double excitations greater than 0.041723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1475 % Double Excitation Contribution : 3.8525 % ||T1||/||T2|| : 4.9957 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 | 28 | | 0.969481 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053886 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063160 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1977 % Double Excitation Contribution : 64.8023 % ||T1||/||T2|| : 0.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.572144 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.247614 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603273 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.381778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.118655 Printed all double excitations greater than 0.161000 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= 0.487018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143452 3.903537 2 0.270883 7.371115 3 0.491203 13.366319 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= 0.491203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143175 3.895999 2 0.270615 7.363798 3 0.490965 13.359828 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= 0.490965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143190 3.896410 2 0.270629 7.364200 3 0.490981 13.360267 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.664819327654840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5218 % Double Excitation Contribution : 4.4782 % ||T1||/||T2|| : 4.6185 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 | 17 | | 0.973125 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069818 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.047590 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090726 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.046157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1320 % Double Excitation Contribution : 3.8680 % ||T1||/||T2|| : 4.9853 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 | 28 | | 0.969162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053575 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063007 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0908 % Double Excitation Contribution : 63.9092 % ||T1||/||T2|| : 0.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.579046 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.243100 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598395 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.381397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.120151 Printed all double excitations greater than 0.159887 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= 0.270629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155003 4.217857 2 0.282503 7.687296 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= 0.282503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154485 4.203753 2 0.281968 7.672740 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= 0.281968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154508 4.204363 2 0.281991 7.673372 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.873808890785071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4663 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 | 17 | | 0.971310 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.070804 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.052538 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.098301 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0935 % Double Excitation Contribution : 3.9065 % ||T1||/||T2|| : 4.9597 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 | 28 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052711 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.062384 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.042458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039530 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159563 4.341923 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159382 4.337014 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159389 4.337183 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.996411586132979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1056 % Double Excitation Contribution : 4.8944 % ||T1||/||T2|| : 4.4081 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 | 17 | | 0.970530 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071109 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.054396 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.101263 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.569601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016812463 2.7668874604 2 0.2287015180 6.2232848752 3 0.4989895718 13.5781969543 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.054118882828490 @@ 7 2 -108.927098611159280 @@ 7 3 -108.656810557368999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9525 % Double Excitation Contribution (+/-): 0.1864 % / 0.8611 % ||T1||/||T2|| : 9.7192 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 | 17 | | 0.985571 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026737 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031178 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0713 % Double Excitation Contribution (+/-): 0.1167 % / 0.8121 % ||T1||/||T2|| : 10.3283 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 | 28 | | 0.977392 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027313 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022245 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4534 % Double Excitation Contribution (+/-): 9.1566 % / 72.3899 % ||T1||/||T2|| : 0.4757 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 | 49 | | 0.136737 | | 7 1 | 1 2 | 9 | | -0.391603 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.260394 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.605216 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.532278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.085915 Printed all double excitations greater than 0.180606 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= 0.498990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106099 2.887090 2 0.232815 6.335216 3 0.504290 13.722427 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= 0.504290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105796 2.878857 2 0.232530 6.327453 3 0.503914 13.712211 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= 0.503914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105817 2.879434 2 0.232549 6.327987 3 0.503943 13.712977 Converged root to diff. -0.000028 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.651857466732054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9404 % Double Excitation Contribution (+/-): 0.1835 % / 0.8761 % ||T1||/||T2|| : 9.6630 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 | 17 | | 0.985323 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026389 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.032110 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0714 % Double Excitation Contribution (+/-): 0.1158 % / 0.8128 % ||T1||/||T2|| : 10.3292 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 | 28 | | 0.977168 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027130 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022280 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.025344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2672 % Double Excitation Contribution (+/-): 8.5494 % / 70.1834 % ||T1||/||T2|| : 0.5197 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 | 49 | | 0.137486 | | 7 1 | 1 2 | 9 | | -0.426478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.251542 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.588068 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.534035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.092233 Printed all double excitations greater than 0.177463 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= 0.232549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117837 3.206518 2 0.244278 6.647136 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= 0.244278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117435 3.195557 2 0.243876 6.636202 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= 0.243876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117448 3.195929 2 0.243889 6.636568 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.911910731466335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9086 % Double Excitation Contribution (+/-): 0.1748 % / 0.9166 % ||T1||/||T2|| : 9.5197 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 | 17 | | 0.984566 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025327 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034444 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0729 % Double Excitation Contribution (+/-): 0.1132 % / 0.8139 % ||T1||/||T2|| : 10.3375 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 | 28 | | 0.976421 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026502 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022280 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019257 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121421 3.304040 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121310 3.301012 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121313 3.301097 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.034487040449179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.1719 % / 0.9283 % ||T1||/||T2|| : 9.4813 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 | 17 | | 0.984294 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024958 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035071 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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= 0.799309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0385663330 1.0494433042 2 0.0672575598 1.8301713004 3 0.7107295529 19.3399349346 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.117233796165635 @@ 8 2 -109.088542569353066 @@ 8 3 -108.445070576196144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9696 % Double Excitation Contribution : 2.0304 % ||T1||/||T2|| : 6.9463 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 | 18 | | 0.698523 | | 7 2 | 1 1 | 10 | | -0.698523 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007197 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007197 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009401 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009401 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012191 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012401 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009659 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.005881 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.006320 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.005881 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.006320 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009659 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013833 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012800 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012401 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009659 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009659 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013833 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012191 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012800 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006073 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006073 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006455 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006455 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023424 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008211 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023424 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008211 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005848 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009048 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007897 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006996 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007584 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014640 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.006558 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.006558 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007511 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007511 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006608 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007789 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008699 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024638 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006608 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007789 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008699 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008691 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024638 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023424 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008211 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023424 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008211 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.006558 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005848 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009048 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007897 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006996 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007584 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014640 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.006558 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006608 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006608 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007789 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007511 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007789 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007511 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024638 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024638 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008699 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008699 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008691 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012401 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012881 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009659 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010200 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006523 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007030 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007944 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016647 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006349 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007603 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005723 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012961 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.022907 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.005889 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013833 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007507 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017255 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006321 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.005850 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009659 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009402 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006031 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007944 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012881 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012401 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009659 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012961 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009659 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007603 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005723 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006523 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007507 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017255 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006321 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016647 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.022907 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.005889 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013833 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006349 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010200 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007030 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009402 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006031 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.005850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.005700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7659 % Double Excitation Contribution : 3.2341 % ||T1||/||T2|| : 5.4700 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 | 18 | | 0.694676 | | 7 2 | 1 1 | 10 | | 0.694676 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073544 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1072 % Double Excitation Contribution : 98.8928 % ||T1||/||T2|| : 0.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.028705 | | 6 3 | 2 1 | 19 | | -0.044862 | | 7 2 | 1 1 | 10 | | -0.028705 | | 7 2 | 2 1 | 11 | | -0.044862 | | 8 1 | 1 3 | 7 | | -0.070216 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.676403 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.676403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.021045 Printed all double excitations greater than 0.198890 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060665 1.650775 2 0.087067 2.369201 3 0.724568 19.716501 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057655 1.568867 2 0.084350 2.295270 3 0.722595 19.662801 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058092 1.580775 2 0.084745 2.306016 3 0.722880 19.670552 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058032 1.579126 2 0.084689 2.304517 3 0.722839 19.669440 Converged root to diff. 0.000041 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.432961485871971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9681 % Double Excitation Contribution : 2.0319 % ||T1||/||T2|| : 6.9437 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 | 18 | | 0.698319 | | 7 2 | 1 1 | 10 | | -0.698319 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007315 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007315 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009567 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009567 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012514 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012500 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.008660 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009482 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.006913 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.006888 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.006913 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.006888 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.007636 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.006320 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009482 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013938 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013266 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012500 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.007636 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.006320 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009482 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.008660 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009482 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013938 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012514 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013266 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006042 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006042 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006496 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006496 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023602 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008253 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023602 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008253 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005900 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009117 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007822 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006890 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007643 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014779 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.006679 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.006679 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.005929 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007839 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007839 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006647 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007775 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008746 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024814 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006647 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007775 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008746 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008754 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.005719 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024814 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023602 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008253 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023602 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008253 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.006679 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005900 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009117 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007822 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006890 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007643 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014779 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.006679 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006647 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.005929 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006647 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007775 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007839 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007775 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007839 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024814 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024814 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008746 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008746 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008754 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.005719 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012500 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.007612 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009482 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010232 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006525 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007024 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007428 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016937 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006329 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007680 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005752 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008636 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.021191 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013938 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007531 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017689 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006299 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.005921 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009482 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009477 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006123 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007428 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.007612 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012500 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009482 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008636 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009482 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007680 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005752 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006525 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007531 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017689 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006299 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016937 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.021191 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013938 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006329 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010232 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007024 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009477 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006123 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.005921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.005702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7102 % Double Excitation Contribution : 3.2898 % ||T1||/||T2|| : 5.4219 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 | 18 | | 0.694305 | | 7 2 | 1 1 | 10 | | 0.694305 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073707 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196683 Printed all double excitations greater than 0.036276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2111 % Double Excitation Contribution : 98.7889 % ||T1||/||T2|| : 0.1107 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 | 18 | | -0.028613 | | 6 3 | 2 1 | 19 | | -0.049176 | | 7 2 | 1 1 | 10 | | -0.028613 | | 7 2 | 2 1 | 11 | | -0.049176 | | 8 1 | 1 3 | 7 | | -0.071797 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.672690 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.672690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.022010 Printed all double excitations greater than 0.198785 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= 0.084689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127666 3.473965 2 0.149165 4.058983 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= 0.149165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123907 3.371682 2 0.145595 3.961829 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= 0.145595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124122 3.377522 2 0.145798 3.967375 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= 0.145798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124110 3.377198 2 0.145787 3.967067 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.010013077756781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5847 % Double Excitation Contribution : 2.4153 % ||T1||/||T2|| : 6.3563 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 | 18 | | 0.695983 | | 7 2 | 1 1 | 10 | | -0.695983 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007956 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007956 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.010326 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.010326 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013544 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012741 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.026839 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.010634 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008981 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.010998 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.009020 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.010998 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.009020 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.022569 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.014269 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006344 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008981 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014183 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014857 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012741 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.022569 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.014269 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006344 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008981 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.026839 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.010634 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008981 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014183 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013544 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014857 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006765 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006765 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.024059 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008366 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.024059 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008366 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009317 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007396 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006372 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007767 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015195 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.007070 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.007070 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.007685 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.008956 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.008956 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006762 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007661 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008877 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025248 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006762 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007661 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008877 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008927 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025248 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.024059 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008366 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.024059 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008366 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.007070 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009317 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007396 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006372 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007767 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015195 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.007070 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006762 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.007685 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006762 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007661 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.008956 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007661 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.008956 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025248 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025248 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008877 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008877 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008927 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012741 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010670 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007637 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008981 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010211 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006482 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006952 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017600 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007841 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006401 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.014189 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014183 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007552 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018912 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011272 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008981 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009708 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006377 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010670 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007637 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012741 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008981 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006401 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011272 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008981 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007841 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006482 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007552 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018912 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017600 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.014189 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014183 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010211 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006952 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009708 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1695 % Double Excitation Contribution : 3.8305 % ||T1||/||T2|| : 5.0106 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 | 18 | | 0.691469 | | 7 2 | 1 1 | 10 | | 0.691469 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072558 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039143 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125412 3.412628 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125338 3.410624 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.030462001276092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5721 % Double Excitation Contribution : 2.4279 % ||T1||/||T2|| : 6.3393 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 | 18 | | 0.695912 | | 7 2 | 1 1 | 10 | | -0.695912 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007972 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007972 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.010342 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.010342 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013561 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012742 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.027180 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.010789 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008973 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.011080 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.009059 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.011080 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.009059 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.022848 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.014408 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006414 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008973 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014184 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014886 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012742 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.022848 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.014408 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006414 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008973 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.027180 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.010789 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008973 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014184 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013561 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014886 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006771 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006771 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.024063 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008367 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.024063 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008367 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009319 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007383 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006357 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007767 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015201 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.007076 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.007076 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.007722 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.008977 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.008977 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006763 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007656 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008879 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025251 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006763 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007656 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008879 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008930 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025251 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.024063 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008367 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.024063 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008367 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.007076 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009319 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007383 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006357 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007767 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015201 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.007076 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006763 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.007722 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006763 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007656 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.008977 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007656 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.008977 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025251 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025251 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008879 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008879 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008930 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012742 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.011037 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007800 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008973 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010207 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006480 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006948 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017607 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007840 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006705 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.014036 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014184 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007551 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018931 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011420 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008973 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009712 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006381 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.011037 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007800 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012742 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008973 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006705 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011420 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008973 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007840 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006480 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007551 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018931 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017607 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.014036 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014184 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010207 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006948 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009712 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.006233 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 0.722773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0434616117 1.1826506152 2 0.0745587041 2.0288455441 3 0.5965921546 16.2340983349 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.112338517411487 @@ 8 2 -109.081241425019570 @@ 8 3 -108.559207974563890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4054 % Double Excitation Contribution (+/-): 0.1101 % / 0.4844 % ||T1||/||T2|| : 12.9303 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 | 18 | | 0.701654 | | 7 2 | 1 1 | 10 | | 0.701654 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004220 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004220 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005858 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005858 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007178 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006700 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004801 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006700 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004801 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009880 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003689 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003554 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007671 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009880 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003383 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003689 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007178 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003554 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003149 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003149 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003724 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003724 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012435 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004259 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003126 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003645 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006627 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004571 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003772 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003176 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003967 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003744 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007620 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003188 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003568 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003128 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003238 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005303 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004254 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008963 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013501 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003384 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003468 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004148 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003933 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003260 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005743 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004645 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003276 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004060 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004435 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004547 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012745 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003126 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003645 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006627 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012435 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004259 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003188 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004571 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003772 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003176 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003967 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003744 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007620 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003568 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003128 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003276 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003238 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005303 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003468 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003933 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004254 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004060 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004148 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005743 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004645 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012745 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004435 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008963 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013501 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003384 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003260 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004547 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005895 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006494 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004947 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004342 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005333 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003626 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003158 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005315 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004048 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007983 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007888 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007232 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003890 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009090 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003166 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | -0.003112 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004978 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003291 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003158 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007671 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003383 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005895 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006494 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004947 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007983 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004048 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003890 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009090 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003166 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005315 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007888 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007232 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | -0.003112 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004342 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005333 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003626 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004978 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9527 % Double Excitation Contribution (+/-): 0.1245 % / 0.9229 % ||T1||/||T2|| : 9.7201 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 | 18 | | 0.701218 | | 7 2 | 1 1 | 10 | | -0.701218 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038169 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7485 % Double Excitation Contribution (+/-): 0.7617 % / 97.4898 % ||T1||/||T2|| : 0.1334 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 | 29 | | 0.031362 | | 8 1 | 1 3 | 7 | | -0.120657 | | 8 1 | 3 3 | 9 | | -0.028344 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682457 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.026446 Printed all double excitations greater than 0.198244 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= 0.596592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057549 1.565997 2 0.088574 2.410219 3 0.605270 16.470228 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= 0.605270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056737 1.543881 2 0.087754 2.387917 3 0.604712 16.455059 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= 0.604712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056787 1.545250 2 0.087805 2.389298 3 0.604748 16.456019 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.551052555711976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4013 % Double Excitation Contribution (+/-): 0.1054 % / 0.4933 % ||T1||/||T2|| : 12.8857 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 | 18 | | 0.701390 | | 7 2 | 1 1 | 10 | | 0.701390 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004314 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004314 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005952 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005952 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007255 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007168 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005037 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007168 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005037 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011149 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004352 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003660 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007129 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011149 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003216 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004352 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007255 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003660 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003148 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003148 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003765 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003765 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012469 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004270 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003147 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003660 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006650 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004589 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003730 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003123 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003989 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003755 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007664 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003218 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003641 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003152 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003458 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005469 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004364 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008074 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013630 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003415 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003477 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003463 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004160 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003922 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005758 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004667 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004446 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004575 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012770 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003147 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003660 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006650 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012469 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004270 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003218 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004589 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003730 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003123 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003989 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003755 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007664 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003641 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003152 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003458 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005469 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003477 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003463 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003922 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004364 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004160 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005758 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004667 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012770 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004446 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008074 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013630 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003415 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004575 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005917 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006522 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004910 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004327 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005326 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003621 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005362 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004061 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006584 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007082 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007255 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003891 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009135 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003140 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | -0.003114 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005001 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003308 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007129 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003216 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005917 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006522 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004910 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006584 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004061 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003891 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009135 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003140 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005362 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007082 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007255 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | -0.003114 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004327 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005326 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003621 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005001 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.003095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9478 % Double Excitation Contribution (+/-): 0.1198 % / 0.9324 % ||T1||/||T2|| : 9.6972 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 | 18 | | 0.700979 | | 7 2 | 1 1 | 10 | | -0.700979 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037856 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8120 % Double Excitation Contribution (+/-): 0.7628 % / 97.4252 % ||T1||/||T2|| : 0.1358 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 | 29 | | 0.032390 | | 8 1 | 1 3 | 7 | | -0.122704 | | 8 1 | 3 3 | 9 | | -0.028565 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681796 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.026922 Printed all double excitations greater than 0.198180 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= 0.087805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086063 2.341886 2 0.118106 3.213824 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= 0.118106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084993 2.312788 2 0.116965 3.182781 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= 0.116965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085033 2.313877 2 0.117007 3.183927 Converged root to diff. -0.000042 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.038792972901661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.0961 % / 0.5211 % ||T1||/||T2|| : 12.6890 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 | 18 | | 0.700671 | | 7 2 | 1 1 | 10 | | 0.700671 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004580 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004580 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006174 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006174 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007350 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005420 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003845 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008215 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005555 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008215 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005555 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013599 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005630 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003869 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005871 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013599 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005630 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005420 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003845 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007350 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003869 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003153 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003153 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003883 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003883 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012474 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004283 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003174 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003663 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006682 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004616 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003609 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004026 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003761 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007743 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003266 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003763 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003164 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003952 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005821 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004573 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006010 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013746 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003447 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003507 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003495 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004178 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003882 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005768 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004706 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003304 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004077 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004459 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004622 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012753 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003174 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003663 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006682 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012474 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004283 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003266 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004616 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003609 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004026 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003761 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007743 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003763 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003164 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003304 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003952 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005821 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003507 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003495 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003882 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004573 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004077 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004178 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005768 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004706 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012753 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004459 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006010 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013746 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003447 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004622 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005944 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006551 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004704 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004851 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004260 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005273 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003597 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005386 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004048 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003648 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005237 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007270 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003881 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009110 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005045 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003310 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005871 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004704 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005944 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006551 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004851 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003648 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004048 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003881 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009110 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005386 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005237 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007270 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004260 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005273 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003597 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005045 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9378 % Double Excitation Contribution (+/-): 0.1107 % / 0.9515 % ||T1||/||T2|| : 9.6511 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 | 18 | | 0.700349 | | 7 2 | 1 1 | 10 | | -0.700349 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036600 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.085033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086160 2.344522 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086122 2.343496 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.069678235254642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.0958 % / 0.5223 % ||T1||/||T2|| : 12.6801 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 | 18 | | 0.700637 | | 7 2 | 1 1 | 10 | | 0.700637 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004590 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004590 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006182 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006182 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007348 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005524 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003901 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008255 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005577 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008255 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005577 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013684 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005678 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003874 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005821 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013684 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005678 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005524 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003901 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007348 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003874 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003152 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003152 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003889 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003889 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012472 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004284 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003175 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003662 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006683 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004617 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003606 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004027 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003761 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007745 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003268 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003765 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003162 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003974 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005834 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004578 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005931 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013738 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003445 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003508 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003496 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004178 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003879 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005768 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004707 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004077 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004459 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004624 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012750 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003175 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003662 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006683 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012472 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004284 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003268 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004617 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003606 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004027 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003761 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007745 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003765 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003162 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003974 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005834 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003508 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003496 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003879 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004578 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004077 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004178 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005768 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004707 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012750 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004459 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005931 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013738 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003445 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004624 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005944 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006551 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004822 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004849 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004257 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005270 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003595 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005383 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004044 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003529 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005170 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007270 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003881 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009102 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005047 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003308 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005821 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004822 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005944 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006551 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004849 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003529 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004044 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003881 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009102 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005383 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005170 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007270 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004257 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005270 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003595 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005047 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5520349153 Total MP2 energy: -109.2324742066 Total CC2 energy: -109.2946613157 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5842032 | 15.89698 | 128217.771 | 80.61 | | ^1Ag | 2 | 0.6269852 | 17.06114 | 137607.345 | 88.38 | | ^1Ag | 3 | 0.6701784 | 18.23648 | 147087.165 | 54.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5347665 | 14.55174 | 117367.687 | 94.54 | | ^3Ag | 2 | 0.6134595 | 16.69308 | 134638.794 | 96.63 | | ^3Ag | 3 | 0.6933101 | 18.86593 | 152163.979 | 84.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4518747 | 12.29614 | 99175.027 | 75.03 | | ^1B3u | 2 | 0.6655064 | 18.10935 | 146061.775 | 93.81 | | ^1B3u | 3 | 0.7337368 | 19.96599 | 161036.616 | 84.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3996726 | 10.87564 | 87717.995 | 94.22 | | ^3B3u | 2 | 0.6443500 | 17.53365 | 141418.474 | 98.05 | | ^3B3u | 3 | 0.7143669 | 19.43891 | 156785.403 | 91.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4518743 | 12.29613 | 99174.954 | 75.03 | | ^1B2u | 2 | 0.6655065 | 18.10935 | 146061.797 | 93.81 | | ^1B2u | 3 | 0.7337388 | 19.96605 | 161037.059 | 84.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3996726 | 10.87564 | 87717.997 | 94.22 | | ^3B2u | 2 | 0.6443501 | 17.53366 | 141418.507 | 98.05 | | ^3B2u | 3 | 0.7143687 | 19.43896 | 156785.804 | 91.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6920071 | 18.83047 | 151877.995 | 44.84 | | ^1B1g | 2 | 0.7009181 | 19.07295 | 153833.732 | 45.22 | | ^1B1g | 3 | 0.8169795 | 22.23114 | 179306.273 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6992175 | 19.02668 | 153460.509 | 79.18 | | ^3B1g | 2 | 0.6998030 | 19.04261 | 153589.005 | 75.99 | | ^3B1g | 3 | 0.8174107 | 22.24288 | 179400.918 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2904238 | 7.90283 | 63740.657 | 96.65 | | ^1B1u | 2 | 0.3449061 | 9.38537 | 75698.134 | 95.44 | | ^1B1u | 3 | 0.4744562 | 12.91061 | 104131.100 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1639223 | 4.46055 | 35976.778 | 99.25 | | ^3B1u | 2 | 0.2142031 | 5.82876 | 47012.138 | 99.21 | | ^3B1u | 3 | 0.3334620 | 9.07396 | 73186.460 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2490523 | 6.77706 | 54660.672 | 93.44 | | ^1B2g | 2 | 0.4165041 | 11.33365 | 91412.074 | 96.96 | | ^1B2g | 3 | 0.6481384 | 17.63674 | 142249.941 | 79.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2141724 | 5.82793 | 47005.398 | 98.18 | | ^3B2g | 2 | 0.3725923 | 10.13875 | 81774.553 | 99.13 | | ^3B2g | 3 | 0.6361103 | 17.30944 | 139610.070 | 95.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2490523 | 6.77706 | 54660.672 | 93.44 | | ^1B3g | 2 | 0.4165041 | 11.33365 | 91412.074 | 96.96 | | ^1B3g | 3 | 0.6481384 | 17.63674 | 142249.941 | 79.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2141724 | 5.82793 | 47005.398 | 98.18 | | ^3B3g | 2 | 0.3725923 | 10.13875 | 81774.553 | 99.13 | | ^3B3g | 3 | 0.6361103 | 17.30944 | 139610.070 | 95.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2585990 | 7.03684 | 56755.922 | 97.25 | | ^1Au | 2 | 0.2904241 | 7.90284 | 63740.712 | 96.65 | | ^1Au | 3 | 0.8736264 | 23.77258 | 191738.822 | 89.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2142014 | 5.82872 | 47011.766 | 99.21 | | ^3Au | 2 | 0.2547104 | 6.93102 | 55902.472 | 98.96 | | ^3Au | 3 | 0.8705565 | 23.68905 | 191065.056 | 97.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7104581592 2 ^1Ag -108.6676761108 3 ^1Ag -108.6244828751 1 ^3Ag -108.7598947824 2 ^3Ag -108.6812018264 3 ^3Ag -108.6013512063 1 ^1B3u -108.8427866379 2 ^1B3u -108.6291548946 3 ^1B3u -108.5609245005 1 ^3B3u -108.8949887173 2 ^3B3u -108.6503113320 3 ^3B3u -108.5802944487 1 ^1B2u -108.8427869738 2 ^1B2u -108.6291547967 3 ^1B2u -108.5609224800 1 ^3B2u -108.8949887119 2 ^3B2u -108.6503111827 3 ^3B2u -108.5802926226 1 ^1B1g -108.6026542479 2 ^1B1g -108.5937432525 3 ^1B1g -108.4776818144 1 ^3B1g -108.5954437832 2 ^3B1g -108.5948583132 3 ^3B1g -108.4772505791 1 ^1B1u -109.0042375084 2 ^1B1u -108.9497552358 3 ^1B1u -108.8202051100 1 ^3B1u -109.1307390505 2 ^3B1u -109.0804582499 3 ^3B1u -108.9611992667 1 ^1B2g -109.0456089683 2 ^1B2g -108.8781572554 3 ^1B2g -108.6465228887 1 ^3B2g -109.0804889609 2 ^3B2g -108.9220690317 3 ^3B2g -108.6585510245 1 ^1B3g -109.0456089683 2 ^1B3g -108.8781572554 3 ^1B3g -108.6465228887 1 ^3B3g -109.0804889609 2 ^3B3g -108.9220690317 3 ^3B3g -108.6585510245 1 ^1Au -109.0360623050 2 ^1Au -109.0042372602 3 ^1Au -108.4210349530 1 ^3Au -109.0804599477 2 ^3Au -109.0399509115 3 ^3Au -108.4241048592 Total SCF energy: -108.5520349153 Total RSTAR energy: -109.2946613157 Total CCSD energy: -109.0912004149 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2344874 | 6.38073 | 51464.027 | 0.93 | | ^1Ag | 2 | 0.2986102 | 8.12560 | 65537.356 | 0.03 | | ^1Ag | 3 | 0.3658226 | 9.95454 | 80288.789 | 4.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4177062 | 11.36636 | 91675.903 | 10.23 | | ^3Ag | 2 | 0.4267583 | 11.61268 | 93662.614 | 1.81 | | ^3Ag | 3 | 0.5369974 | 14.61244 | 117857.313 | 94.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3396185 | 9.24149 | 74537.648 | 16.19 | | ^1B3u | 2 | 0.3822165 | 10.40064 | 83886.818 | 0.03 | | ^1B3u | 3 | 0.4329340 | 11.78073 | 95018.039 | 7.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3030935 | 8.24759 | 66521.342 | 1.79 | | ^3B3u | 2 | 0.3513704 | 9.56128 | 77116.897 | 58.82 | | ^3B3u | 3 | 0.3963579 | 10.78545 | 86990.493 | 77.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3396183 | 9.24149 | 74537.610 | 16.19 | | ^1B2u | 2 | 0.3822167 | 10.40065 | 83886.870 | 0.03 | | ^1B2u | 3 | 0.4329342 | 11.78074 | 95018.070 | 7.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3030935 | 8.24759 | 66521.341 | 1.79 | | ^3B2u | 2 | 0.3513704 | 9.56128 | 77116.897 | 58.82 | | ^3B2u | 3 | 0.3963578 | 10.78544 | 86990.478 | 77.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2986101 | 8.12559 | 65537.331 | 0.02 | | ^1B1g | 2 | 0.3658205 | 9.95448 | 80288.313 | 2.78 | | ^1B1g | 3 | 0.3762020 | 10.23698 | 82566.792 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2340384 | 6.36851 | 51365.493 | 0.18 | | ^3B1g | 2 | 0.2949787 | 8.02678 | 64740.341 | 0.62 | | ^3B1g | 3 | 0.3911799 | 10.64455 | 85854.064 | 6.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1814587 | 4.93774 | 39825.578 | 94.71 | | ^1B1u | 2 | 0.2707820 | 7.36835 | 59429.777 | 95.02 | | ^1B1u | 3 | 0.5643512 | 15.35678 | 123860.762 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0152181 | 0.41410 | 3339.977 | 99.44 | | ^3B1u | 2 | 0.0962099 | 2.61801 | 21115.642 | 99.31 | | ^3B1u | 3 | 0.2557951 | 6.96054 | 56140.535 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1786133 | 4.86032 | 39201.097 | 94.59 | | ^1B2g | 2 | 0.3106727 | 8.45383 | 68184.770 | 95.85 | | ^1B2g | 3 | 0.5560992 | 15.13223 | 122049.655 | 55.08 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1327868 | 3.61331 | 29143.338 | 98.86 | | ^3B2g | 2 | 0.2621422 | 7.13325 | 57533.558 | 99.06 | | ^3B2g | 3 | 0.5696009 | 15.49963 | 125012.946 | 89.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1786133 | 4.86032 | 39201.097 | 94.59 | | ^1B3g | 2 | 0.3106727 | 8.45383 | 68184.770 | 95.85 | | ^1B3g | 3 | 0.5560992 | 15.13223 | 122049.655 | 55.08 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1327868 | 3.61331 | 29143.338 | 98.86 | | ^3B3g | 2 | 0.2621422 | 7.13325 | 57533.558 | 99.06 | | ^3B3g | 3 | 0.5696009 | 15.49963 | 125012.946 | 89.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1576100 | 4.28879 | 34591.407 | 96.40 | | ^1Au | 2 | 0.1814587 | 4.93774 | 39825.589 | 94.71 | | ^1Au | 3 | 0.7993089 | 21.75030 | 175428.023 | 76.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0962100 | 2.61801 | 21115.644 | 99.31 | | ^3Au | 2 | 0.1375508 | 3.74295 | 30188.909 | 98.87 | | ^3Au | 3 | 0.7227731 | 19.66766 | 158630.354 | 3.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8567130520 2 ^1Ag -108.7925902480 3 ^1Ag -108.7253777718 1 ^3Ag -108.6734942634 2 ^3Ag -108.6644421408 3 ^3Ag -108.5542029818 1 ^1B3u -108.7515818995 2 ^1B3u -108.7089839434 3 ^1B3u -108.6582663708 1 ^3B3u -108.7881068780 2 ^3B3u -108.7398299766 3 ^3B3u -108.6948425635 1 ^1B2u -108.7515820713 2 ^1B2u -108.7089837061 3 ^1B2u -108.6582662279 1 ^3B2u -108.7881068788 2 ^3B2u -108.7398299771 3 ^3B2u -108.6948426305 1 ^1B1g -108.7925903616 2 ^1B1g -108.7253799429 3 ^1B1g -108.7149984267 1 ^3B1g -108.8571620071 2 ^3B1g -108.7962217132 3 ^3B1g -108.7000205133 1 ^1B1u -108.9097417275 2 ^1B1u -108.8204184239 3 ^1B1u -108.5268492545 1 ^3B1u -109.0759823620 2 ^3B1u -108.9949904702 3 ^3B1u -108.8354053158 1 ^1B2g -108.9125870708 2 ^1B2g -108.7805277427 3 ^1B2g -108.5351012619 1 ^3B2g -108.9584135972 2 ^3B2g -108.8290582318 3 ^3B2g -108.5215995158 1 ^1B3g -108.9125870708 2 ^1B3g -108.7805277427 3 ^1B3g -108.5351012619 1 ^3B3g -108.9584135972 2 ^3B3g -108.8290582318 3 ^3B3g -108.5215995158 1 ^1Au -108.9335903666 2 ^1Au -108.9097416763 3 ^1Au -108.2918915228 1 ^3Au -108.9949904628 2 ^3Au -108.9536496233 3 ^3Au -108.3684273348 Total SCF energy: -108.5520349153 Total RSTAR energy: -109.0912004149 Total CC3 energy: -109.1558001291 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1756861 | 4.78066 | 38558.651 | 0.72 | | ^1Ag | 2 | 0.2487119 | 6.76779 | 54585.943 | 0.02 | | ^1Ag | 3 | 0.3007230 | 8.18309 | 66001.066 | 1.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1792479 | 4.87758 | 39340.372 | 0.19 | | ^3Ag | 2 | 0.3311612 | 9.01135 | 72681.482 | 5.31 | | ^3Ag | 3 | 0.3401443 | 9.25580 | 74653.040 | 1.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2635650 | 7.17197 | 57845.841 | 7.11 | | ^1B3u | 2 | 0.3096513 | 8.42604 | 67960.613 | 0.03 | | ^1B3u | 3 | 0.3547753 | 9.65393 | 77864.180 | 1.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2235720 | 6.08370 | 49068.372 | 1.81 | | ^3B3u | 2 | 0.2742154 | 7.46178 | 60183.325 | 14.74 | | ^3B3u | 3 | 0.2926778 | 7.96417 | 64235.352 | 0.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2635650 | 7.17197 | 57845.841 | 7.11 | | ^1B2u | 2 | 0.3096513 | 8.42604 | 67960.613 | 0.03 | | ^1B2u | 3 | 0.3547753 | 9.65393 | 77864.180 | 1.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2235719 | 6.08370 | 49068.369 | 1.81 | | ^3B2u | 2 | 0.2742141 | 7.46174 | 60183.036 | 14.75 | | ^3B2u | 3 | 0.3339478 | 9.08718 | 73293.074 | 2.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2487117 | 6.76779 | 54585.898 | 0.02 | | ^1B1g | 2 | 0.3007172 | 8.18293 | 65999.801 | 0.78 | | ^1B1g | 3 | 0.3126898 | 8.50872 | 68627.471 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1792465 | 4.87754 | 39340.051 | 0.19 | | ^3B1g | 2 | 0.2310561 | 6.28736 | 50710.946 | 0.53 | | ^3B1g | 3 | 0.3300367 | 8.98076 | 72434.692 | 2.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1457923 | 3.96721 | 31997.701 | 96.17 | | ^1B1u | 2 | 0.1773856 | 4.82691 | 38931.646 | 96.49 | | ^1B1u | 3 | 0.4083020 | 11.11046 | 89611.930 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0277504 | 0.75513 | 6090.519 | 99.37 | | ^3B1u | 2 | 0.0861256 | 2.34360 | 18902.374 | 99.38 | | ^3B1u | 3 | 0.2452069 | 6.67242 | 53816.686 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1593885 | 4.33718 | 34981.741 | 95.11 | | ^1B2g | 2 | 0.2819912 | 7.67337 | 61889.923 | 96.09 | | ^1B2g | 3 | 0.4909808 | 13.36027 | 107757.829 | 36.09 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1213131 | 3.30110 | 26625.145 | 98.90 | | ^3B2g | 2 | 0.2438894 | 6.63657 | 53527.535 | 99.07 | | ^3B2g | 3 | 0.5039427 | 13.71298 | 110602.629 | 21.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1593885 | 4.33718 | 34981.741 | 95.11 | | ^1B3g | 2 | 0.2819912 | 7.67337 | 61889.923 | 96.09 | | ^1B3g | 3 | 0.4909808 | 13.36027 | 107757.829 | 36.09 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1213131 | 3.30110 | 26625.145 | 98.90 | | ^3B3g | 2 | 0.2438894 | 6.63657 | 53527.535 | 99.07 | | ^3B3g | 3 | 0.5039427 | 13.71298 | 110602.629 | 21.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1253381 | 3.41062 | 27508.539 | 97.57 | | ^1Au | 2 | 0.1457871 | 3.96707 | 31996.559 | 96.17 | | ^1Au | 3 | 0.7228386 | 19.66944 | 158644.743 | 1.21 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0861219 | 2.34350 | 18901.571 | 99.38 | | ^3Au | 2 | 0.1170072 | 3.18393 | 25680.102 | 98.94 | | ^3Au | 3 | 0.6047476 | 16.45602 | 132726.750 | 1.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9801139865 2 ^1Ag -108.9070882723 3 ^1Ag -108.8550771424 1 ^3Ag -108.9765522029 2 ^3Ag -108.8246389264 3 ^3Ag -108.8156558460 1 ^1B3u -108.8922350836 2 ^1B3u -108.8461487907 3 ^1B3u -108.8010248177 1 ^3B3u -108.9322281717 2 ^3B3u -108.8815847200 3 ^3B3u -108.8631223257 1 ^1B2u -108.8922350836 2 ^1B2u -108.8461487907 3 ^1B2u -108.8010248178 1 ^3B2u -108.9322281867 2 ^3B2u -108.8815860394 3 ^3B2u -108.8218523101 1 ^1B1g -108.9070884754 2 ^1B1g -108.8550829084 3 ^1B1g -108.8431103606 1 ^3B1g -108.9765536683 2 ^3B1g -108.9247440552 3 ^3B1g -108.8257633835 1 ^1B1u -109.0100078727 2 ^1B1u -108.9784144973 3 ^1B1u -108.7474981282 1 ^3B1u -109.1280496842 2 ^3B1u -109.0696745731 3 ^3B1u -108.9105932630 1 ^1B2g -108.9964115861 2 ^1B2g -108.8738088908 3 ^1B2g -108.6648193277 1 ^3B2g -109.0344870404 2 ^3B2g -108.9119107315 3 ^3B2g -108.6518574667 1 ^1B3g -108.9964115861 2 ^1B3g -108.8738088908 3 ^1B3g -108.6648193277 1 ^3B3g -109.0344870404 2 ^3B3g -108.9119107315 3 ^3B3g -108.6518574667 1 ^1Au -109.0304620013 2 ^1Au -109.0100130778 3 ^1Au -108.4329614859 1 ^3Au -109.0696782353 2 ^3Au -109.0387929729 3 ^3Au -108.5510525557 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13423.598 3567.463 Date and time (Linux) : Wed Oct 9 09:36:12 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 43 minutes 44 seconds Total wall time used in DALTON: 59 minutes 28 seconds Date and time (Linux) : Wed Oct 9 09:36:12 2019 Host name : nazare077.cluster