************************************************************************ *************** 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 08:32:04 2019 Host name : nazare014.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 1.400 ******************************************************************* *********** 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 0.70000000 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 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 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 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.18 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 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:04 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 -107.292650980 4.96D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.972197 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.072933056 1.37D+00 -7.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933355 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.128683293 2.03D-01 -5.58D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950025 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.131902358 4.58D-02 -3.22D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950224 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.132107143 4.60D-03 -2.05D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950379 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.132109294 5.13D-04 -2.15D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950384 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.132109320 7.22D-05 -2.61D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950386 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.132109321 8.84D-06 -5.51D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950385 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.132109321 4.79D-07 -5.17D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.132109320578 4.79D-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 -15.59622354 -1.66770448 -0.65953984 0.43379378 0.50509390 1.05734383 1.50563507 1.99101873 3.51054268 3.99915451 4.27054562 4.94932411 5.98453280 8.72586475 11.65262820 12.10392724 2 B3u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047 4.45717581 5.29346106 6.29548590 3 B2u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047 4.45717581 5.29346106 6.29548590 4 B1g 1.05734383 3.99915451 4.94932411 5 B1u -15.53174865 -0.64300668 0.43222539 0.81490411 1.63368461 1.64528047 2.05979289 3.53736870 4.74530444 4.74992327 5.74156049 6.51838272 6.61583227 11.87551221 12.50838975 52.60499083 6 B2g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962 4.81861478 6.97980901 9.29059992 7 B3g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962 4.81861478 6.97980901 9.29059992 8 Au 1.64528047 4.74530444 6.51838272 E(LUMO) : 0.34667251 au (symmetry 6) - E(HOMO) : -0.64300668 au (symmetry 5) ------------------------------------------ gap : 0.98967920 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.132109320578 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.132109320578 @ Final gradient norm: 0.000000478679 Date and time (Linux) : Wed Oct 9 08:32:04 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7026 -0.0580 0.0193 -0.0881 0.0487 -0.0000 0.1118 2 N :s 0.0044 0.6902 0.1830 -0.0474 0.2278 -0.0000 0.8234 3 N :s 0.0034 -0.0498 0.0043 0.5308 0.3676 -0.0000 -1.2781 4 N :s -0.0043 -0.1880 0.2358 -2.0018 -0.2671 0.0000 1.1616 5 N :pz -0.0151 -0.6098 0.8213 0.2103 -0.2051 0.0000 -0.3359 6 N :pz 0.0099 0.2736 -0.2105 0.1041 -0.3512 -0.0000 0.5615 7 N :pz 0.0056 0.1937 -0.1458 0.0165 1.9837 -0.0000 -1.4980 8 N :dxx -0.0011 -0.0089 0.0089 0.0663 0.0142 -0.0012 -0.1232 9 N :dyy -0.0011 -0.0089 0.0089 0.0663 0.0142 0.0012 -0.1232 10 N :dzz 0.0016 0.0182 -0.0139 0.0629 0.0149 0.0000 -0.0363 11 N :dxx 0.0008 -0.0139 0.0005 0.3849 0.1734 -0.2761 -0.7991 12 N :dyy 0.0008 -0.0139 0.0005 0.3849 0.1734 0.2761 -0.7991 13 N :dzz -0.0003 -0.0280 0.0095 0.4914 -0.0892 0.0000 0.2637 14 N :fxxz 0.0002 -0.0084 0.0044 -0.0116 0.0258 0.0005 -0.0155 15 N :fyyz 0.0002 -0.0084 0.0044 -0.0116 0.0258 -0.0005 -0.0155 16 N :fzzz -0.0005 -0.0126 0.0083 -0.0146 0.0707 0.0000 -0.1363 Orbital 8 9 10 11 12 13 1 N :s -0.5603 0.0540 0.0000 0.3172 0.0000 1.2904 2 N :s -2.5487 0.4765 0.0000 1.1486 0.0000 3.9872 3 N :s 0.0363 1.1480 -0.0000 -1.7756 -0.0000 -1.8328 4 N :s -0.3081 -0.9062 0.0000 -0.1247 -0.0000 -0.3586 5 N :pz -1.0979 -1.9174 0.0000 0.1160 0.0000 0.6960 6 N :pz 1.4369 3.7741 -0.0000 1.3334 -0.0000 -4.8316 7 N :pz -0.4203 1.2786 -0.0000 -0.8976 -0.0000 -0.1073 8 N :dxx 0.0581 0.0810 0.2210 0.0225 0.3379 -0.2214 9 N :dyy 0.0581 0.0810 -0.2210 0.0225 -0.3379 -0.2214 10 N :dzz 0.1407 0.2200 0.0000 -0.1449 -0.0000 -0.6388 11 N :dxx 0.3663 0.5295 -0.1496 -0.3633 -0.1101 -0.7085 12 N :dyy 0.3663 0.5295 0.1496 -0.3633 0.1101 -0.7085 13 N :dzz 1.0831 -0.9122 -0.0000 0.4516 -0.0000 -0.0765 14 N :fxxz -0.1047 -0.0877 -0.2092 -0.0717 0.2423 0.6409 15 N :fyyz -0.1047 -0.0877 0.2092 -0.0717 -0.2423 0.6409 16 N :fzzz -0.2243 -0.1912 0.0000 -0.5562 0.0000 0.6081 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7395 -0.0787 -0.1839 -2.5757 -0.0000 0.5964 -0.2339 2 N :px -0.0864 -0.8740 0.9618 4.1924 0.0000 -1.2062 3.8971 3 N :px -0.1470 0.7829 -0.1842 0.2924 -0.0000 -0.0496 -0.3560 4 N :dxz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028 5 N :dxz -0.0309 0.0084 0.8883 -0.1102 0.0000 -0.6267 -0.0303 6 N :fxxx -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117 7 N :fxyy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117 8 N :fxzz 0.0064 0.0727 -0.0783 -0.4010 -0.0000 0.2393 -0.6332 Orbital 8 1 N :px -2.2165 2 N :px 2.3702 3 N :px 0.6225 4 N :dxz 0.1280 5 N :dxz -0.5527 6 N :fxxx -0.3680 7 N :fxyy -0.3680 8 N :fxzz 0.5123 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7395 -0.0787 -0.1839 -2.5757 0.0000 0.5964 -0.2339 2 N :py -0.0864 -0.8740 0.9618 4.1924 -0.0000 -1.2062 3.8971 3 N :py -0.1470 0.7829 -0.1842 0.2924 0.0000 -0.0496 -0.3560 4 N :dyz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028 5 N :dyz -0.0309 0.0084 0.8883 -0.1102 -0.0000 -0.6267 -0.0303 6 N :fxxy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117 7 N :fyyy -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117 8 N :fyzz 0.0064 0.0727 -0.0783 -0.4010 0.0000 0.2393 -0.6332 Orbital 8 1 N :py -2.2165 2 N :py 2.3702 3 N :py 0.6225 4 N :dyz 0.1280 5 N :dyz -0.5527 6 N :fxxy -0.3680 7 N :fyyy -0.3680 8 N :fyzz 0.5123 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0024 -0.4420 0.6757 2 N :dxy 0.5522 0.2993 -0.2202 3 N :fxyz -0.0010 0.4184 0.4846 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7063 -0.0010 -0.0165 0.0948 0.0267 -0.0000 -0.2321 2 N :s -0.0044 0.5673 -0.3159 0.1633 -0.2709 0.0000 -1.3509 3 N :s 0.0088 -0.0080 -0.0344 -0.8792 0.0860 0.0000 1.9412 4 N :s -0.0074 -0.0039 -17.4469 38.4738 14.7061 0.0000 -25.3670 5 N :pz -0.0122 0.3963 -0.0898 -0.1749 -0.1317 0.0000 -0.5742 6 N :pz 0.0071 -0.0234 -0.0433 -1.3140 0.5421 -0.0000 0.1502 7 N :pz 0.0053 0.0146 5.8868 -9.8739 -4.3123 -0.0000 6.0165 8 N :dxx -0.0002 0.0018 -0.0139 -0.0957 0.0095 -0.0061 0.1989 9 N :dyy -0.0002 0.0018 -0.0139 -0.0957 0.0095 0.0061 0.1989 10 N :dzz 0.0017 -0.0007 0.0159 -0.0761 -0.0256 0.0000 0.2075 11 N :dxx 0.0014 0.0069 0.0795 -0.9761 -0.3709 0.6337 1.8303 12 N :dyy 0.0014 0.0069 0.0795 -0.9761 -0.3709 -0.6337 1.8303 13 N :dzz 0.0018 0.0002 -0.0982 -0.6345 0.5135 0.0000 1.4195 14 N :fxxz -0.0002 0.0017 0.0236 0.0199 -0.0791 -0.0531 0.0185 15 N :fyyz -0.0002 0.0017 0.0236 0.0199 -0.0791 0.0531 0.0185 16 N :fzzz -0.0005 0.0014 0.0278 0.0107 -0.0825 0.0000 -0.0023 Orbital 8 9 10 11 12 1 N :s 0.2265 0.0000 0.3329 -0.0247 -0.0000 2 N :s 1.3773 0.0000 0.5909 0.1696 -0.0000 3 N :s -0.9511 0.0000 -4.3655 -0.9140 -0.0000 4 N :s 13.0625 -0.0000 10.2119 -6.8841 0.0000 5 N :pz -2.0556 0.0000 -1.0076 0.2044 -0.0000 6 N :pz 3.1661 -0.0000 4.3937 1.3932 0.0000 7 N :pz -2.8526 0.0000 -1.5092 1.6948 -0.0000 8 N :dxx 0.0737 -0.2327 -0.4230 -0.0026 -0.4614 9 N :dyy 0.0737 0.2327 -0.4230 -0.0026 0.4614 10 N :dzz -0.5079 0.0000 -0.6002 -0.0001 -0.0000 11 N :dxx -0.9622 0.5059 -1.5518 0.3686 -0.2183 12 N :dyy -0.9622 -0.5059 -1.5518 0.3686 0.2183 13 N :dzz -0.3442 0.0000 -2.1499 -0.3115 -0.0000 14 N :fxxz -0.3402 -0.4181 -0.1636 -0.7002 0.6146 15 N :fyyz -0.3402 0.4181 -0.1636 -0.7002 -0.6146 16 N :fzzz -0.2260 0.0000 0.0547 0.1133 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4677 -0.5127 -0.6660 -3.1602 0.7953 -0.0000 -2.3661 2 N :px 0.0682 0.0866 -3.7554 8.5709 1.8947 0.0000 13.4492 3 N :px 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659 4 N :dxz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628 5 N :dxz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 -0.0000 -3.1488 6 N :fxxx 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743 7 N :fxyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743 8 N :fxzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001 Orbital 8 1 N :px 3.9764 2 N :px -5.4804 3 N :px -0.5135 4 N :dxz -1.7611 5 N :dxz -0.3600 6 N :fxxx 0.5599 7 N :fxyy 0.5599 8 N :fxzz 1.2663 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4677 -0.5127 -0.6660 -3.1602 0.7953 0.0000 -2.3661 2 N :py 0.0682 0.0866 -3.7554 8.5709 1.8947 -0.0000 13.4492 3 N :py 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659 4 N :dyz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628 5 N :dyz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 0.0000 -3.1488 6 N :fxxy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743 7 N :fyyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743 8 N :fyzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001 Orbital 8 1 N :py 3.9764 2 N :py -5.4804 3 N :py -0.5135 4 N :dyz -1.7611 5 N :dyz -0.3600 6 N :fxxy 0.5599 7 N :fyyy 0.5599 8 N :fyzz 1.2663 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0123 -0.4655 0.9229 2 N :dxy 1.2674 1.0118 0.4365 3 N :fxyz -0.1063 -0.8363 -1.2292 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:32:04 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -108.4805784574826362 Iter. 1: Coupled cluster CC2 energy : -108.4805595034762007 Iter. 2: Coupled cluster CC2 energy : -108.4819546464864146 Iter. 3: Coupled cluster CC2 energy : -108.4820504770949583 Iter. 4: Coupled cluster CC2 energy : -108.4820252084715975 Iter. 5: Coupled cluster CC2 energy : -108.4820250085352313 Iter. 6: Coupled cluster CC2 energy : -108.4820257682684144 Iter. 7: Coupled cluster CC2 energy : -108.4820257403631274 Iter. 8: Coupled cluster CC2 energy : -108.4820257148677740 Iter. 9: Coupled cluster CC2 energy : -108.4820257160228039 CC2 energy converged to within 0.10D-07 is -108.482025716023 Final 2-norm of the CC vector function: 1.30710211D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total MP2 energy: -108.4805784575 Total CC2 energy: -108.4820257160 +--------------------------------------------+ ! 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. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7327483796 19.9390976863 2 0.7599246831 20.6786025234 3 0.8173717885 22.2418177787 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.749277336432044 @@ 1 2 -107.722101032888347 @@ 1 3 -107.664653927542190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0681 % Double Excitation Contribution : 3.9319 % ||T1||/||T2|| : 4.9430 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 | | 0.851583 | | 1 1 | 2 3 | 28 | | 0.238799 | | 5 5 | 1 2 | 68 | | 0.417755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.045395 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.057524 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.047432 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.057524 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.047432 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0646 % Double Excitation Contribution : 2.9354 % ||T1||/||T2|| : 5.7504 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 | | -0.473840 | | 1 1 | 2 3 | 28 | | 0.224633 | | 5 5 | 1 2 | 68 | | 0.799880 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.061716 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.040230 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.044192 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.034918 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.034918 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.046060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5960 % Double Excitation Contribution : 4.4040 % ||T1||/||T2|| : 4.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.901031 | | 5 5 | 1 2 | 68 | | -0.333955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.059407 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.042551 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.042551 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.061520 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048764 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.061520 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048764 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.045002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041971 -------------------------- 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. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6543736519 17.8064128587 2 0.7182193327 19.5437422091 3 0.8070019197 21.9596392951 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.827652064124678 @@ 1 2 -107.763806383324521 @@ 1 3 -107.675023796325789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.2071 % / 0.4109 % ||T1||/||T2|| : 12.6806 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 | | 0.779962 | | 1 1 | 2 3 | 28 | | -0.207473 | | 5 5 | 1 2 | 68 | | -0.555164 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.015969 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.015969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8004 % Double Excitation Contribution (+/-): 0.3471 % / 0.8525 % ||T1||/||T2|| : 9.0753 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 | | 0.575500 | | 1 1 | 2 3 | 28 | | 0.468829 | | 5 5 | 1 2 | 68 | | 0.653260 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.026269 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.023468 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.022378 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.022378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3289 % Double Excitation Contribution (+/-): 0.5108 % / 1.1603 % ||T1||/||T2|| : 7.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.850120 | | 5 5 | 1 2 | 68 | | -0.480659 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.030541 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025900 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025900 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.029999 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.029999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6271314416 17.0651146083 2 0.7343193117 19.9818449244 3 0.9073661052 24.6906877080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.854894274393573 @@ 2 2 -107.747706404288124 @@ 2 3 -107.574659610813200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5766 % Double Excitation Contribution : 3.4234 % ||T1||/||T2|| : 5.3114 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.072955 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.049494 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.056348 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047319 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.049424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3987 % Double Excitation Contribution : 3.6013 % ||T1||/||T2|| : 5.1738 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 | | 0.976002 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.070628 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.053623 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045967 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.054327 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.046064 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.048282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9558 % Double Excitation Contribution : 3.0442 % ||T1||/||T2|| : 5.6435 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 | | 0.977771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.039590 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.039472 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068017 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034895 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5333081791 14.5120537625 2 0.7169018586 19.5078919154 3 0.8935945238 24.3159439141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.948717536970918 @@ 2 2 -107.765123857415944 @@ 2 3 -107.588431192257204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2288 % Double Excitation Contribution (+/-): 0.1958 % / 0.5753 % ||T1||/||T2|| : 11.3434 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 | | 0.958362 | | 6 5 | 2 2 | 47 | | -0.255577 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020184 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.025173 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021749 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.021635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.2970 % / 0.7668 % ||T1||/||T2|| : 9.6435 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 | | 0.980623 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026903 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022389 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026873 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022705 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.3092 % / 0.7035 % ||T1||/||T2|| : 9.8870 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 | | 0.973685 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026508 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020579 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6271314416 17.0651146083 2 0.7343193117 19.9818449244 3 0.9073661052 24.6906877080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.854894274393558 @@ 3 2 -107.747706404288138 @@ 3 3 -107.574659610813185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5766 % Double Excitation Contribution : 3.4234 % ||T1||/||T2|| : 5.3114 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.056348 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047319 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.072955 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.049494 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.049424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3987 % Double Excitation Contribution : 3.6013 % ||T1||/||T2|| : 5.1738 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 | | 0.976002 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.070628 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.054327 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.046064 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.053623 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045967 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.048282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9558 % Double Excitation Contribution : 3.0442 % ||T1||/||T2|| : 5.6435 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 | | 0.977771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.039472 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052876 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068017 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.039590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034895 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5333081791 14.5120537625 2 0.7169018586 19.5078919154 3 0.8935945238 24.3159439141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.948717536970904 @@ 3 2 -107.765123857415958 @@ 3 3 -107.588431192257204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2288 % Double Excitation Contribution (+/-): 0.1958 % / 0.5753 % ||T1||/||T2|| : 11.3434 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 | | 0.958362 | | 7 5 | 2 2 | 47 | | -0.255577 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.025173 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021749 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020184 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.021635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.2970 % / 0.7668 % ||T1||/||T2|| : 9.6435 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 | | 0.980623 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026873 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022705 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026903 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022389 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.3092 % / 0.7035 % ||T1||/||T2|| : 9.8870 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 | | 0.973685 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026017 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026508 | | 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9265873893 25.2137254533 2 0.9304878928 25.3198635527 3 1.2359029973 33.6306313045 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.555438326761205 @@ 4 2 -107.551537823258755 @@ 4 3 -107.246122718771375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2506 % Double Excitation Contribution : 2.7494 % ||T1||/||T2|| : 5.9474 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 | | 0.696113 | | 3 2 | 1 1 | 10 | | 0.696113 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043860 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040716 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040716 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3493 % Double Excitation Contribution : 2.6507 % ||T1||/||T2|| : 6.0602 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 | | 0.696508 | | 3 2 | 1 1 | 10 | | -0.696508 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038206 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038206 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038206 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7272 % Double Excitation Contribution : 3.2728 % ||T1||/||T2|| : 5.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.981169 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.042123 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.041887 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.051198 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043956 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.044912 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.051198 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036182 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9125157098 24.8308155769 2 0.9318510675 25.3569574251 3 1.2180484626 33.1447847033 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.569510006225059 @@ 4 2 -107.550174648490184 @@ 4 3 -107.263977253381086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1932 % Double Excitation Contribution (+/-): 0.2159 % / 0.5910 % ||T1||/||T2|| : 11.0878 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 | | 0.702185 | | 3 2 | 1 1 | 10 | | 0.702185 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007091 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004799 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.003834 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.003718 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005257 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007994 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005081 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004969 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005272 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008001 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.003640 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006434 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008986 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005540 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005257 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007994 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004969 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005081 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004799 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.003834 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007091 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.003718 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004319 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006393 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008699 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006393 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004319 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.008392 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.009737 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004332 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005272 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008001 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008986 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.003640 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006434 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005540 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.008392 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.009737 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004332 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.009143 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.015239 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010440 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011275 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.003685 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005148 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006263 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007039 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017730 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004858 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011178 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014537 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006473 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008430 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005481 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005809 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | -0.004060 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003689 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004307 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006916 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004610 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006513 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016151 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.003676 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005276 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005580 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009310 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007090 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005809 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.004060 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003689 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004307 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006916 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004610 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.009143 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015239 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010440 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011275 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.003685 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005148 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006263 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007039 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016151 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007090 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017730 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011178 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014537 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006473 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008430 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005481 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003676 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005276 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005580 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004858 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006513 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009310 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007890 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005188 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007890 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005188 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004099 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004099 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005349 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.004472 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.003621 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005652 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004495 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005349 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005652 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.004495 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004472 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.003621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.003593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1146 % Double Excitation Contribution (+/-): 0.2238 % / 0.6616 % ||T1||/||T2|| : 10.5801 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 | | 0.702813 | | 3 2 | 1 1 | 10 | | -0.702813 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020888 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0917 % Double Excitation Contribution (+/-): 0.2321 % / 0.6762 % ||T1||/||T2|| : 10.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.990499 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.025069 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021737 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.022187 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.025069 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019061 ******************************************************************************* -------------------------- 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. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7112032159 19.3528239597 2 0.7360490963 20.0289147567 3 0.8157796457 22.1984933700 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.770822500103321 @@ 5 2 -107.745976619725454 @@ 5 3 -107.666246070315282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7153 % Double Excitation Contribution : 3.2847 % ||T1||/||T2|| : 5.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.854089 | | 5 1 | 1 3 | 29 | | -0.365957 | | 6 2 | 1 1 | 43 | | -0.208575 | | 7 3 | 1 1 | 51 | | -0.208575 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.037690 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.037383 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.039869 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.039869 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.037383 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.038174 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.079681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8903 % Double Excitation Contribution : 4.1097 % ||T1||/||T2|| : 4.8304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.372905 | | 1 5 | 2 2 | 73 | | 0.364707 | | 5 1 | 1 3 | 29 | | 0.826156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.051266 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.068703 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.047086 | | 5 2 1 2 | 9 4 2 1 | 23 43 | 3551 | -0.040796 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.047086 | | 1 3 5 3 | 12 4 2 1 | 83 50 | 4199 | -0.040796 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.046556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6956 % Double Excitation Contribution : 4.3044 % ||T1||/||T2|| : 4.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.904508 | | 5 1 | 1 3 | 29 | | -0.322671 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.063106 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.047774 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.063106 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.047774 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.068093 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055403 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.045513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041494 ******************************************************************************* -------------------------- 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. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6518369264 17.7373850460 2 0.6976504271 18.9840338161 3 0.7218862780 19.6435248655 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.830188789642037 @@ 5 2 -107.784375288919961 @@ 5 3 -107.760139438062296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4440 % Double Excitation Contribution (+/-): 0.1556 % / 0.4004 % ||T1||/||T2|| : 13.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.718675 | | 1 5 | 2 2 | 73 | | -0.221630 | | 5 1 | 1 3 | 29 | | -0.548912 | | 6 2 | 1 1 | 43 | | 0.202006 | | 7 3 | 1 1 | 51 | | 0.202006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003145 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003202 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003595 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.006636 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005388 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.006943 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.010920 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004507 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005913 | | 5 1 1 1 | 8 4 1 3 | 8 30 | (+) 2444 | 0.003739 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004276 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006155 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.010920 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004507 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004335 | | 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | -0.002985 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | -0.003070 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003145 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.006970 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.007263 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004162 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.006872 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004395 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.004036 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003127 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004947 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004382 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | 0.003376 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.008364 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004287 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004994 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.010823 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012675 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003856 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.007706 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014210 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003060 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003590 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004287 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004947 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004382 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | 0.003376 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004994 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.007706 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014210 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003060 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003590 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.010823 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012675 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003127 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003856 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.008364 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.010668 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003080 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004083 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009626 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007703 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003267 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003426 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005527 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007272 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006189 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004011 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006053 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.010668 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003080 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004083 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.003800 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.004237 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003562 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003372 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.006720 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.003718 | | 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | 0.003049 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.010598 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.004111 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004110 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004873 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003974 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003413 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003450 | | 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003534 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.006968 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.003587 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.004248 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007026 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004380 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004291 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004985 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003371 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003508 | | 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | 0.003126 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.004985 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003562 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003372 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.006720 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.003718 | | 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | 0.003049 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.010598 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.004111 | | 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003534 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004110 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.004873 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003974 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003413 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003450 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.006968 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.003587 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.004248 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.004985 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007026 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004380 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004291 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004985 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003371 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003508 | | 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | 0.003126 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004291 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.002983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4315 % Double Excitation Contribution (+/-): 0.1762 % / 0.3923 % ||T1||/||T2|| : 13.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.253532 | | 6 2 | 1 1 | 43 | | -0.630080 | | 6 2 | 2 1 | 44 | | 0.207774 | | 7 3 | 1 1 | 51 | | -0.630080 | | 7 3 | 2 1 | 52 | | 0.207774 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010381 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005299 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.010358 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004707 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003355 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003321 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.003489 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004416 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003979 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004807 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003330 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011100 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.007181 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008288 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003715 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005393 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004544 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003877 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012712 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005648 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006659 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003548 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.003489 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004416 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003979 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004807 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003330 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.010358 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004707 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006659 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011100 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.007181 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008288 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003715 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005393 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004544 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009519 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010381 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.003873 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003765 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003355 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007013 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005299 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012712 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005648 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003548 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003321 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003089 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.007666 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004000 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.007666 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004000 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.005645 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.003202 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004501 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004414 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003948 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003349 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005645 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.003335 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003202 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005467 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005890 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005558 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.004451 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004244 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004883 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.004834 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003041 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.006511 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003757 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006368 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.006511 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003757 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.003239 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.007666 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004000 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.007666 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004000 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004501 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004414 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003948 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.005645 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003349 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005645 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.003202 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.003335 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003202 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.006511 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003757 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005467 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006368 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006511 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005890 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.005558 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.004451 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004244 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004883 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004834 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003041 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003757 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.003239 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.003979 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.003979 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009519 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007013 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.003873 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.003016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7771 % Double Excitation Contribution (+/-): 0.3404 % / 0.8825 % ||T1||/||T2|| : 8.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.616485 | | 1 5 | 2 2 | 73 | | 0.435984 | | 5 1 | 1 3 | 29 | | 0.640825 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.023770 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.023138 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.023138 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022117 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879874436 15.9999522389 2 0.7322877846 19.9265642588 3 0.9572385666 26.0477864159 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.894038272405567 @@ 6 2 -107.749737931431369 @@ 6 3 -107.524787149439092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5347 % Double Excitation Contribution : 3.4653 % ||T1||/||T2|| : 5.2780 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 | | 0.956263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.069914 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.052774 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048017 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.045179 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.048663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution : 3.3195 % ||T1||/||T2|| : 5.3967 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 | | 0.976077 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045472 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.045957 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.054407 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.054659 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.062512 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.052352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4763 % Double Excitation Contribution : 3.5237 % ||T1||/||T2|| : 5.2325 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 | | 0.974580 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063009 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055520 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069220 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.041561 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.056935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037543 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5342427364 14.5374843611 2 0.7250233038 19.7288876820 3 0.9472667825 25.7764403683 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.947782979639328 @@ 6 2 -107.757002412181521 @@ 6 3 -107.534758933511000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.2282 % / 0.6120 % ||T1||/||T2|| : 10.8632 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 | | 0.957289 | | 6 1 | 2 3 | 18 | | -0.257734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.025283 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.020076 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021762 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.021672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0439 % Double Excitation Contribution (+/-): 0.2444 % / 0.7117 % ||T1||/||T2|| : 10.1780 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 | | 0.986342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022657 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022847 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.019581 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026967 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.027022 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8454 % Double Excitation Contribution (+/-): 0.3425 % / 0.8121 % ||T1||/||T2|| : 9.2526 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 | | 0.971766 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032098 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027403 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.026135 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028134 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021490 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879874436 15.9999522389 2 0.7322877846 19.9265642588 3 0.9572385666 26.0477864159 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.894038272405552 @@ 7 2 -107.749737931431397 @@ 7 3 -107.524787149439078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5347 % Double Excitation Contribution : 3.4653 % ||T1||/||T2|| : 5.2780 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 | | 0.956263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.052774 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.069914 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.045179 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048017 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.048663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution : 3.3195 % ||T1||/||T2|| : 5.3967 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 | | 0.976077 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.045957 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045472 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.054659 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.054407 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.062512 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.052352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4763 % Double Excitation Contribution : 3.5237 % ||T1||/||T2|| : 5.2325 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 | | 0.974580 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.041561 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.056935 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055520 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063009 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037543 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5342427364 14.5374843611 2 0.7250233038 19.7288876820 3 0.9472667825 25.7764403683 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.947782979639314 @@ 7 2 -107.757002412181535 @@ 7 3 -107.534758933511014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.2282 % / 0.6120 % ||T1||/||T2|| : 10.8632 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 | | 0.957289 | | 7 1 | 2 3 | 18 | | -0.257734 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.025283 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021762 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.020076 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.021672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0439 % Double Excitation Contribution (+/-): 0.2444 % / 0.7117 % ||T1||/||T2|| : 10.1780 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 | | 0.986342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022847 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022657 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.027022 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.019581 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026967 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8454 % Double Excitation Contribution (+/-): 0.3425 % / 0.8121 % ||T1||/||T2|| : 9.2526 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 | | 0.971766 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028134 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025766 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027403 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032098 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.026135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021490 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7584193354 20.6376399277 2 0.7665184049 20.8580268194 3 1.2357692302 33.6269913171 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.723606380626322 @@ 8 2 -107.715507311133763 @@ 8 3 -107.246256485848235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9590 % Double Excitation Contribution : 2.0410 % ||T1||/||T2|| : 6.9278 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 | | -0.674960 | | 7 2 | 1 1 | 10 | | 0.674970 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030098 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6632 % Double Excitation Contribution : 2.3368 % ||T1||/||T2|| : 6.4648 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 | | 0.678532 | | 7 2 | 1 1 | 10 | | 0.678532 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032163 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032163 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030920 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.030920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8572 % Double Excitation Contribution : 3.1428 % ||T1||/||T2|| : 5.5514 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 | | 0.830453 | | 6 3 | 2 1 | 19 | | 0.359145 | | 7 2 | 2 1 | 11 | | 0.359121 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.043922 | | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.036736 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.043923 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.036736 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.041109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035456 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7268022666 19.7772957205 2 0.7585146645 20.6402339641 3 1.2082920623 32.8792995458 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.755223449445865 @@ 8 2 -107.723511051540584 @@ 8 3 -107.273733653696581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4198 % Double Excitation Contribution (+/-): 0.1574 % / 0.4227 % ||T1||/||T2|| : 13.0907 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 | | 0.670358 | | 6 3 | 2 1 | 19 | | -0.209745 | | 7 2 | 1 1 | 10 | | 0.670359 | | 7 2 | 2 1 | 11 | | -0.209746 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004655 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004291 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004038 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005107 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003881 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004291 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009912 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005107 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005912 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004038 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004112 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004655 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003881 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003486 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003486 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008049 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004288 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005710 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004024 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003498 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004827 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005329 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004238 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003163 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005716 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007623 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.003721 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003094 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003225 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004136 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003142 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005476 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005258 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003086 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003693 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006629 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003131 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | 0.003101 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005710 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004024 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008049 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004288 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005716 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003498 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004828 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005329 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004238 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003163 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003094 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004136 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003085 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003225 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006629 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003131 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007623 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.003721 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003142 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005476 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005257 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003693 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | 0.003101 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004037 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004194 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005116 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003654 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.011607 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003859 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005038 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003351 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.006460 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.006926 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007039 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009385 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003776 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004193 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005702 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004422 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004915 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004771 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003293 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014135 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008809 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004053 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005374 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004034 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004457 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004411 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.003174 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004937 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004555 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.003412 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004081 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005678 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.006460 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.006926 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007039 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009385 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003776 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004193 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005702 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004422 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004915 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009912 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.011607 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003859 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005912 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005038 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003351 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004410 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.003174 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004037 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004194 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005116 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003654 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014135 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004937 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004555 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004771 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003293 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004457 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004112 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008809 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004053 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005373 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004034 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003412 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004081 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.003047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2520 % Double Excitation Contribution (+/-): 0.1924 % / 0.5557 % ||T1||/||T2|| : 11.5188 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 | | 0.679287 | | 7 2 | 1 1 | 10 | | -0.679280 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004895 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004276 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003879 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.005513 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005500 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004131 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004258 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004245 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004276 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003879 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010216 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.005500 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.006513 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005514 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004131 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.003912 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004814 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004895 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004258 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003522 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003522 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.005983 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004153 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005983 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004153 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015906 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006700 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006567 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010112 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010303 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004622 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006760 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.004622 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004382 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004366 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.007959 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.003700 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.005876 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.005528 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005381 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004354 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005876 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003907 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005983 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.004153 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005983 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.004153 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015905 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.006700 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006568 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010303 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.006760 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004382 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004366 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.004354 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.005876 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005876 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007959 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.003699 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005528 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005381 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003907 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004245 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004276 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005360 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.003834 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.012592 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005097 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.005393 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006901 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.007550 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007376 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.009953 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003879 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.004301 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.005902 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.004649 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.005219 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005139 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.014898 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.009446 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004413 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005549 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004131 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.005549 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004653 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.005110 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.004784 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.003673 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004402 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005983 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.006902 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007550 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007376 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009953 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003879 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004301 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005902 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004649 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005219 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010216 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012592 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005097 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006513 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005393 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004653 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004245 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004276 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005360 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003834 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014898 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005110 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004784 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005139 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.003912 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005549 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004814 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009447 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004413 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005549 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004131 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003673 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004402 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.003460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.2465 % / 0.7147 % ||T1||/||T2|| : 10.1507 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 | | -0.713647 | | 6 3 | 2 1 | 19 | | 0.455722 | | 7 2 | 2 1 | 11 | | 0.455754 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.007556 | | 5 3 1 2 | 6 2 3 1 | 34 11 | (+) 874 | -0.004295 | | 5 3 1 2 | 9 2 3 1 | 37 11 | (-) 877 | -0.006383 | | 5 3 1 2 | 11 3 1 1 | 11 12 | (-) 935 | 0.005199 | | 5 3 1 2 | 9 3 3 1 | 37 12 | (+) 961 | 0.004793 | | 5 3 1 2 | 12 3 3 1 | 40 12 | (-) 964 | 0.004855 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005504 | | 5 3 1 2 | 14 7 1 1 | 14 16 | (+) 1274 | -0.004691 | | 5 3 1 2 | 14 7 1 1 | 14 16 | (-) 1274 | -0.005641 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.005483 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (+) 1225 | -0.013907 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.018357 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.004691 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.006755 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.006214 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | 0.004669 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | 0.006484 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | 0.010507 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | 0.015141 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.004773 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.005483 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (+) 1457 | -0.013907 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | -0.018357 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005512 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.006216 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.004689 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004669 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.006485 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | 0.010507 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | 0.015142 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.010843 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005504 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.004075 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.004773 | | 1 2 5 3 | 7 2 2 1 | 78 18 | (+) 1506 | -0.004691 | | 1 2 5 3 | 7 2 2 1 | 78 18 | (-) 1506 | -0.005642 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | -0.014417 | | 7 8 3 5 | 3 3 1 1 | 53 26 | (-) 2153 | -0.005642 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004168 | | 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.004276 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.005617 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004313 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009606 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.003985 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.003985 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.007283 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007017 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.004382 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005085 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.007249 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005271 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004390 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.004168 | | 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.004277 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007017 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.005611 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004314 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009606 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.007284 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.004383 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.004256 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005091 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.007248 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005269 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004391 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012608 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004101 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.005193 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.006177 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007667 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.012403 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006470 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009424 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004184 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004921 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.009572 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.006905 | | 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004201 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012006 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011922 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.006963 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007545 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004505 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.006065 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005080 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007671 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.012407 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006470 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009424 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004184 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004921 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005508 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012601 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004100 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011999 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.006903 | | 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004200 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.010844 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007547 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.004074 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.009574 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011929 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.006960 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004505 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.006064 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005079 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.005193 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.006177 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (+) 10561 | 0.004505 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | 0.012576 | | 8 5 1 5 | 1 8 2 2 | 4 75 | (-) 10564 | 0.006243 | | 7 5 2 5 | 5 8 1 2 | 14 75 | (-) 10574 | -0.004344 | | 7 5 2 5 | 6 8 1 2 | 15 75 | (-) 10575 | 0.005270 | | 7 5 2 5 | 7 8 1 2 | 16 75 | (-) 10576 | -0.004338 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005626 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.006828 | | 7 5 2 5 | 4 9 1 2 | 13 76 | (-) 10604 | 0.004493 | | 7 5 2 5 | 6 9 1 2 | 15 76 | (-) 10606 | -0.004403 | | 6 5 3 5 | 4 8 1 2 | 21 75 | (-) 10581 | -0.004344 | | 6 5 3 5 | 5 8 1 2 | 22 75 | (-) 10582 | 0.005270 | | 6 5 3 5 | 6 8 1 2 | 23 75 | (-) 10583 | -0.004338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.003922 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 : -108.4820257160228039 Iter. 1: Coupled cluster CCSD energy : -108.4886172122198076 Iter. 2: Coupled cluster CCSD energy : -108.4930270837864299 Iter. 3: Coupled cluster CCSD energy : -108.4929425742751050 Iter. 4: Coupled cluster CCSD energy : -108.4929707178661005 Iter. 5: Coupled cluster CCSD energy : -108.4929765021289114 Iter. 6: Coupled cluster CCSD energy : -108.4929770188936970 Iter. 7: Coupled cluster CCSD energy : -108.4929771969925127 Iter. 8: Coupled cluster CCSD energy : -108.4929771804066405 Iter. 9: Coupled cluster CCSD energy : -108.4929771739142694 CCSD energy converged to within 0.10D-07 is -108.492977173914 Final 2-norm of the CC vector function: 2.95227661D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4820257160 Total CCSD energy: -108.4929771739 +--------------------------------------------+ ! 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 0.7330698474 19.9478452705 2 0.7556997796 20.5636370506 3 0.8203157005 22.3219257007 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.759907326509648 @@ 1 2 -107.737277394296783 @@ 1 3 -107.672661473379037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2548 % Double Excitation Contribution : 4.7452 % ||T1||/||T2|| : 4.4804 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 | | 0.855568 | | 1 1 | 2 3 | 28 | | 0.262653 | | 5 5 | 1 2 | 68 | | 0.384830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.049622 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.060327 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.051497 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.060327 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.051497 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.045345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8956 % Double Excitation Contribution : 4.1044 % ||T1||/||T2|| : 4.8336 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 | | -0.455906 | | 1 1 | 2 3 | 28 | | 0.259423 | | 5 5 | 1 2 | 68 | | 0.787432 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.075408 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.047969 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.050249 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.051944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.877761 | | 5 5 | 1 2 | 68 | | -0.379005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.066975 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063517 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.051853 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063517 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.051853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 -------------------------- 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 0.6522918211 17.7497633607 2 0.7177862319 19.5319569366 3 0.8117803902 22.0896680922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.840685352823982 @@ 1 2 -107.775190942021879 @@ 1 3 -107.681196783702063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.2248 % / 0.5635 % ||T1||/||T2|| : 11.2185 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 | | 0.776420 | | 1 1 | 2 3 | 28 | | -0.209128 | | 5 5 | 1 2 | 68 | | -0.557957 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.018137 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.018137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6420 % Double Excitation Contribution (+/-): 0.2880 % / 1.0700 % ||T1||/||T2|| : 8.5227 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 | | 0.575385 | | 1 1 | 2 3 | 28 | | 0.497599 | | 5 5 | 1 2 | 68 | | 0.630113 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.030522 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.024361 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.024361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2678 % Double Excitation Contribution (+/-): 0.3867 % / 1.3454 % ||T1||/||T2|| : 7.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.830554 | | 5 5 | 1 2 | 68 | | -0.506385 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.037572 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.030696 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026322 ******************************************************************************* -------------------------- 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 0.6231908560 16.9578858186 2 0.7314905568 19.9048705875 3 0.9028270199 24.5671729134 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.869786317920187 @@ 2 2 -107.761486617097646 @@ 2 3 -107.590150154021657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1037 % Double Excitation Contribution : 4.8963 % ||T1||/||T2|| : 4.4072 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 | | 0.958387 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044483 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.095750 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.059518 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.063283 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051728 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3941 % Double Excitation Contribution : 4.6059 % ||T1||/||T2|| : 4.5510 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.044712 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.082708 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058117 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050762 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.059606 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0275 % Double Excitation Contribution : 3.9725 % ||T1||/||T2|| : 4.9166 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 | | 0.973521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.044807 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.045750 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.067042 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049232 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045625 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.042668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 ******************************************************************************* -------------------------- 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 0.5312625248 14.4563886798 2 0.7138310599 19.4243312324 3 0.8885809907 24.1795187398 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.961714649072661 @@ 2 2 -107.779146113998223 @@ 2 3 -107.604396183208493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0214 % Double Excitation Contribution (+/-): 0.1715 % / 0.8072 % ||T1||/||T2|| : 10.0590 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 | | 0.956227 | | 6 5 | 2 2 | 47 | | -0.258033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022122 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030699 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025448 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7107 % Double Excitation Contribution (+/-): 0.2678 % / 1.0215 % ||T1||/||T2|| : 8.7500 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 | | 0.979370 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024555 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030214 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025025 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.029785 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025260 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.025442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7649 % Double Excitation Contribution (+/-): 0.2907 % / 0.9444 % ||T1||/||T2|| : 8.9423 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 | | 0.974362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.022858 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025464 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024999 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022227 ******************************************************************************* -------------------------- 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 0.6231908560 16.9578858186 2 0.7314905568 19.9048705875 3 0.9028270199 24.5671729134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.869786317920173 @@ 3 2 -107.761486617097688 @@ 3 3 -107.590150154021686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1037 % Double Excitation Contribution : 4.8963 % ||T1||/||T2|| : 4.4072 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 | | 0.958387 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044483 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.063283 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051728 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.095750 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.059518 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3941 % Double Excitation Contribution : 4.6059 % ||T1||/||T2|| : 4.5510 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.044712 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.082708 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.059606 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050906 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058117 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0275 % Double Excitation Contribution : 3.9725 % ||T1||/||T2|| : 4.9166 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 | | 0.973521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.045750 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049232 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.067042 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.044807 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045625 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.042668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 ******************************************************************************* -------------------------- 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 0.5312625248 14.4563886798 2 0.7138310599 19.4243312324 3 0.8885809907 24.1795187398 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.961714649072661 @@ 3 2 -107.779146113998252 @@ 3 3 -107.604396183208507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0214 % Double Excitation Contribution (+/-): 0.1715 % / 0.8072 % ||T1||/||T2|| : 10.0590 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 | | 0.956227 | | 7 5 | 2 2 | 47 | | -0.258033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030699 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025448 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022122 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7107 % Double Excitation Contribution (+/-): 0.2678 % / 1.0215 % ||T1||/||T2|| : 8.7500 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 | | 0.979370 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024555 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.029785 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025260 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030214 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025025 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.025442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7649 % Double Excitation Contribution (+/-): 0.2907 % / 0.9444 % ||T1||/||T2|| : 8.9423 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 | | 0.974362 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024999 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025464 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.022858 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022227 ******************************************************************************* -------------------------- 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 0.9198721774 25.0309952437 2 0.9229172773 25.1138566279 3 1.1736827032 31.9375309763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.573104996498614 @@ 4 2 -107.570059896567997 @@ 4 3 -107.319294470753803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2643 % Double Excitation Contribution : 3.7357 % ||T1||/||T2|| : 5.0763 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 | | 0.692531 | | 3 2 | 1 1 | 10 | | 0.692531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044529 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041591 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041591 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2390 % Double Excitation Contribution : 3.7610 % ||T1||/||T2|| : 5.0585 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 | | 0.692464 | | 3 2 | 1 1 | 10 | | -0.692464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.010760 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.010760 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016966 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015438 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012526 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.011365 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016966 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.011365 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012526 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.020042 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.017550 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.031836 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.020874 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016966 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012526 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.011365 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015438 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016966 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012526 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.011365 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.013526 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.013526 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.013526 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.013526 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.026926 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011185 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.020042 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.031836 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.017550 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.020874 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.026926 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011185 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010817 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.035081 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.023998 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010817 | | 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.009493 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.015578 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010817 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038197 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010578 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.034484 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.018237 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.013794 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010470 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.008854 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010470 | | 2 1 3 1 | 5 13 1 2 | 21 26 | 3555 | -0.007994 | | 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.011051 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038197 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009796 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.011799 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010470 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.013553 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.008854 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010470 | | 4 2 1 2 | 2 7 3 1 | 8 46 | 4122 | 0.007994 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.035081 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.023998 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010817 | | 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.009493 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.015578 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038197 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.013553 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038197 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.034484 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.018237 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.013794 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009796 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.011799 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010578 | | 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.011051 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009796 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009796 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.008088 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.009486 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.009068 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009257 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.030226 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.021398 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.008088 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.009486 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008057 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010598 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008057 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.009068 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009257 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.030226 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.021398 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010598 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008057 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008057 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013960 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013960 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.008281 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.011084 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.011882 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008073 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.013200 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.011882 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008073 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.008281 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.013200 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.011882 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.011084 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.011882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.007757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4365 % Double Excitation Contribution : 78.5635 % ||T1||/||T2|| : 0.5224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.459033 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.553383 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.577706 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.187721 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.187721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.092599 Printed all double excitations greater than 0.177272 ******************************************************************************* -------------------------- 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 0.9057945587 24.6479237510 2 0.9244274667 25.1549509715 3 1.2109465382 32.9515315082 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.587182615254704 @@ 4 2 -107.568549707180580 @@ 4 3 -107.282030635730479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9336 % Double Excitation Contribution (+/-): 0.2171 % / 0.8493 % ||T1||/||T2|| : 9.6320 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 | | 0.701267 | | 3 2 | 1 1 | 10 | | 0.701267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005104 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005104 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006970 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005268 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004563 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004454 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004876 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008637 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005698 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006295 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005184 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009410 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004219 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008528 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014418 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009780 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004876 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008637 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006295 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005698 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005268 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004563 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006970 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004454 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006854 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.007992 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006854 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.009879 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.013604 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005232 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005275 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005184 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009410 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014418 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004219 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008528 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009780 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009879 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.013604 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005275 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005232 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010054 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.018410 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010540 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012160 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005495 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004758 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006316 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008003 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017583 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005796 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012253 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017694 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006495 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009530 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006903 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004795 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004466 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005392 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006186 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005954 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016022 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.004914 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005106 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006109 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007743 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006679 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004795 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004466 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005392 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006186 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.010054 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.018410 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010540 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012160 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005495 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004758 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006316 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008003 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016022 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006679 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017583 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012253 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017694 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006495 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009530 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006903 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004914 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005106 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006109 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005796 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005954 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007743 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.004537 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004843 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004509 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004501 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014716 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010369 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.004537 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.004843 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004228 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004509 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004501 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.014716 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010369 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004228 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006736 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006736 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005395 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004621 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.004811 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004484 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004286 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007079 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006069 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004484 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004286 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004621 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005395 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007079 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006069 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.004131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.2247 % / 0.9413 % ||T1||/||T2|| : 9.2069 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 | | 0.701761 | | 3 2 | 1 1 | 10 | | -0.701761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008096 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.004751 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005432 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005432 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007217 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005506 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004793 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.004595 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007217 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.004595 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005898 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010322 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.004330 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008899 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015622 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010430 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007217 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004595 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005506 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004793 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007217 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004595 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.006138 | | 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004441 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005103 | | 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004441 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.010816 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.014366 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005605 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005333 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005898 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010322 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015622 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004330 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008899 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010430 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010816 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.014366 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005333 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005605 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005536 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.009730 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.018523 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010249 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012034 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005536 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.004824 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006227 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007923 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005536 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020657 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005891 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.011987 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.017683 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006360 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009499 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006993 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005339 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005174 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004559 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005339 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006291 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006089 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017560 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.004990 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005036 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006036 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005339 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008838 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006488 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005174 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004559 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005339 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006291 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.009730 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.018523 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010249 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012034 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005536 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004824 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006227 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007923 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017560 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006488 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020657 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011987 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017683 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006360 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009499 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006993 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004990 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005036 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006036 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005891 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006089 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008838 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.004990 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.004990 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.004560 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004980 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004338 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014669 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010603 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.004560 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.004980 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004322 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004338 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.014669 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.010603 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004322 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006957 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006957 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006275 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004493 | | 7 5 2 1 | 6 4 1 3 | 15 32 | (-) 9159 | 0.004347 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.004497 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.007734 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.007858 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004497 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006275 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007734 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007858 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004493 | | 4 7 5 3 | 3 3 1 1 | 28 53 | (-) 9823 | -0.004347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.004319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7032 % Double Excitation Contribution (+/-): 0.2212 % / 1.0757 % ||T1||/||T2|| : 8.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.988475 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030983 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.025395 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.025586 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030983 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.025395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022776 ******************************************************************************* -------------------------- 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 0.7074522750 19.2507556660 2 0.7358588024 20.0237365973 3 0.8188707219 22.2826058321 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.785524898887985 @@ 5 2 -107.757118371481113 @@ 5 3 -107.674106452006214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4376 % Double Excitation Contribution : 4.5624 % ||T1||/||T2|| : 4.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.832534 | | 5 1 | 1 3 | 29 | | -0.391795 | | 6 2 | 1 1 | 43 | | -0.210305 | | 7 3 | 1 1 | 51 | | -0.210305 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.047320 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.049911 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.089235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9152 % Double Excitation Contribution : 5.0848 % ||T1||/||T2|| : 4.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.392186 | | 1 5 | 2 2 | 73 | | 0.409246 | | 5 1 | 1 3 | 29 | | 0.789575 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058605 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.073605 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.045961 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7793 % Double Excitation Contribution : 5.2207 % ||T1||/||T2|| : 4.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.877347 | | 5 1 | 1 3 | 29 | | -0.367560 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.063908 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.050370 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.063908 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.050370 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.080962 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053853 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.050761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045698 ******************************************************************************* -------------------------- 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 0.6491749035 17.6649477191 2 0.6926875956 18.8489883020 3 0.7211730026 19.6241156565 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.843802270394789 @@ 5 2 -107.800289578290290 @@ 5 3 -107.771804171281772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2928 % Double Excitation Contribution (+/-): 0.1434 % / 0.5638 % ||T1||/||T2|| : 11.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.713674 | | 1 5 | 2 2 | 73 | | -0.218591 | | 5 1 | 1 3 | 29 | | -0.543709 | | 6 2 | 1 1 | 43 | | 0.214128 | | 7 3 | 1 1 | 51 | | 0.214128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003366 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.009129 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005140 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.007930 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.011572 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004490 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005138 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004763 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006116 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004350 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.011572 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004490 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004600 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009039 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.008370 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.003967 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007961 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004081 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005592 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003505 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.009536 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004963 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005980 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009882 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.014554 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003876 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006504 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016257 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003836 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004963 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005592 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003505 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005980 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006504 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016257 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003836 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009882 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.014554 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003876 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.009536 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012680 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004632 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004429 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.003398 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.010306 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008340 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004276 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003688 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005970 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007613 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.003911 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005718 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004598 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.006264 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003395 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006685 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012680 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004632 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004429 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.003997 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006072 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003831 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003831 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004771 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004249 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003559 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.011510 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007394 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.010616 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003746 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003561 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007907 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003561 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005997 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003448 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.009743 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005298 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003614 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005808 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007708 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005076 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004466 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005575 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004653 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003379 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005575 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004771 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004249 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003559 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.011510 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007394 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.010616 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003746 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003561 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.007907 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003561 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005997 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003448 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.009743 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005298 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003614 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005808 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005575 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007708 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005076 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004466 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005575 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004653 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003379 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004466 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.1703 % / 0.5412 % ||T1||/||T2|| : 11.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.264092 | | 5 1 | 1 3 | 29 | | -0.217145 | | 6 2 | 1 1 | 43 | | -0.622371 | | 6 2 | 2 1 | 44 | | 0.208326 | | 7 3 | 1 1 | 51 | | -0.622371 | | 7 3 | 2 1 | 52 | | 0.208326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.003894 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004265 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003382 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009456 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004509 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.011775 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005646 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003793 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003467 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004259 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003590 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003846 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004173 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011856 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.007164 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008874 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003948 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005594 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004057 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004127 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012603 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005043 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006706 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003424 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004259 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003590 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003846 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004173 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.011775 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005646 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006706 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003467 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011856 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.007164 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008874 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003948 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005594 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004057 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004127 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003424 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.009456 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004215 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007306 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004509 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012603 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005043 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003793 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003754 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008627 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004575 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.008627 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004575 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003965 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003965 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.007809 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003544 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004906 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004976 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005619 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003815 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007375 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004342 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007809 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.006699 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003640 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004906 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005902 | | 8 1 3 2 | 3 9 1 1 | 41 30 | (-) 8440 | 0.003397 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005218 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010119 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.004792 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.008324 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004989 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006431 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004166 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008190 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005047 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006159 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | 0.003397 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004164 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008190 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005047 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.003397 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003601 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.008627 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004575 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008627 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004575 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003965 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003965 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003544 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004976 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005619 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003815 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.007809 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007375 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004342 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007809 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004906 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.006699 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003640 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004906 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008190 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005047 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005902 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006159 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008190 | | 5 1 3 3 | 8 9 1 1 | 35 33 | (-) 11514 | -0.003397 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | 0.003397 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005218 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010119 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.004792 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.008324 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004989 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006431 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004166 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005047 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004164 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.003397 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003601 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.003846 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.003846 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007306 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6118 % Double Excitation Contribution (+/-): 0.2564 % / 1.1318 % ||T1||/||T2|| : 8.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.616226 | | 1 5 | 2 2 | 73 | | 0.466523 | | 5 1 | 1 3 | 29 | | 0.617791 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.024784 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.025078 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.025078 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023564 ******************************************************************************* -------------------------- 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 0.5852547085 15.9255907347 2 0.7296818308 19.8556526479 3 0.9537021911 25.9515567435 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.907722465375230 @@ 6 2 -107.763295343150858 @@ 6 3 -107.539274982827621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3727 % Double Excitation Contribution : 4.6273 % ||T1||/||T2|| : 4.5399 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 | | 0.949027 | | 6 1 | 2 3 | 18 | | -0.195521 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.089355 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.057978 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.056961 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.048374 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.055626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5290 % Double Excitation Contribution : 4.4710 % ||T1||/||T2|| : 4.6224 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 | | 0.969226 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.049983 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050380 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.058242 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.059319 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.043851 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.061826 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061076 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.044234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4606 % Double Excitation Contribution : 4.5394 % ||T1||/||T2|| : 4.5858 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 | | 0.967765 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048589 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056996 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048055 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076792 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045873 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.043297 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042612 ******************************************************************************* -------------------------- 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 0.5325033318 14.4901527537 2 0.7216466518 19.6370043047 3 0.9441280307 25.6910305874 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.960473842151259 @@ 6 2 -107.771330522161691 @@ 6 3 -107.548849143192385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9871 % Double Excitation Contribution (+/-): 0.2014 % / 0.8115 % ||T1||/||T2|| : 9.8857 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 | | 0.955152 | | 6 1 | 2 3 | 18 | | -0.261443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030915 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021664 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025478 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.024343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7755 % Double Excitation Contribution (+/-): 0.1873 % / 1.0371 % ||T1||/||T2|| : 8.9815 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 | | 0.984301 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025281 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025412 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030312 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029898 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.036388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.2897 % / 1.0636 % ||T1||/||T2|| : 8.5379 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 | | 0.971483 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029251 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024262 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028443 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028016 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.030132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 ******************************************************************************* -------------------------- 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 0.5852547085 15.9255907347 2 0.7296818308 19.8556526479 3 0.9537021911 25.9515567435 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.907722465375215 @@ 7 2 -107.763295343150887 @@ 7 3 -107.539274982827621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3727 % Double Excitation Contribution : 4.6273 % ||T1||/||T2|| : 4.5399 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 | | 0.949027 | | 7 1 | 2 3 | 18 | | -0.195521 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.057978 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.089355 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.048374 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.056961 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.055626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5290 % Double Excitation Contribution : 4.4710 % ||T1||/||T2|| : 4.6224 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 | | 0.969226 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050380 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.049983 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.059319 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.058242 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.043851 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.061826 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061076 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.044234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4606 % Double Excitation Contribution : 4.5394 % ||T1||/||T2|| : 4.5858 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 | | 0.967765 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048589 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045873 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.043297 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057985 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048055 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056996 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042612 ******************************************************************************* -------------------------- 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 0.5325033318 14.4901527537 2 0.7216466518 19.6370043047 3 0.9441280307 25.6910305874 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.960473842151259 @@ 7 2 -107.771330522161719 @@ 7 3 -107.548849143192399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9871 % Double Excitation Contribution (+/-): 0.2014 % / 0.8115 % ||T1||/||T2|| : 9.8857 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 | | 0.955152 | | 7 1 | 2 3 | 18 | | -0.261443 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030915 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025478 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021664 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.024343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7755 % Double Excitation Contribution (+/-): 0.1873 % / 1.0371 % ||T1||/||T2|| : 8.9815 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 | | 0.984301 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025412 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025281 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029898 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030312 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.036388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.2897 % / 1.0636 % ||T1||/||T2|| : 8.5379 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 | | 0.971483 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028016 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.030132 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024262 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029251 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 ******************************************************************************* -------------------------- 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 0.7545338256 20.5319098282 2 0.7598249979 20.6758899494 3 1.2271808619 33.3932899269 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.738443348299313 @@ 8 2 -107.733152176043561 @@ 8 3 -107.265796312063344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4265 % Double Excitation Contribution : 2.5735 % ||T1||/||T2|| : 6.1529 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 | | -0.672248 | | 7 2 | 1 1 | 10 | | 0.672248 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010707 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010608 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006835 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012089 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.007992 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008904 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014013 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008904 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.011888 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008091 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010608 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006835 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012089 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014013 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008904 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.007992 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008904 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.011888 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010707 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008091 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.006776 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.006776 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006754 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018468 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010103 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018468 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010103 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007591 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007591 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.011266 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011269 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010322 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014069 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007728 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008189 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007127 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016849 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007429 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.016849 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007565 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007565 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009236 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009236 | | 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006838 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.006827 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.017840 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009199 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006838 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011362 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.017840 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009199 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006754 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018468 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010103 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018468 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010103 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007591 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007591 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016849 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.011266 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007565 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011269 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010322 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014069 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007728 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008189 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007127 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007429 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.016849 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007565 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009236 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009236 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.017840 | | 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006838 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.017840 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009199 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006838 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.006827 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009199 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011362 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010608 | | 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.006451 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006835 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021388 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009171 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009009 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008904 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.014770 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.021255 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012089 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012969 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.010608 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009803 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007420 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029286 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.020415 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008177 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013380 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.011888 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009110 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015191 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008210 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008904 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006968 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.006975 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012831 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006835 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.014770 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.021255 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012089 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012969 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.010608 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021388 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009171 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009009 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008904 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010608 | | 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.006451 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029286 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015191 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008210 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008904 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006968 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009803 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007420 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009110 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.020415 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008177 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013380 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.011888 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.006975 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.006417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4760 % Double Excitation Contribution : 3.5240 % ||T1||/||T2|| : 5.2323 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 | | 0.673341 | | 7 2 | 1 1 | 10 | | 0.673341 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.057522 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.057522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5625 % Double Excitation Contribution : 5.4375 % ||T1||/||T2|| : 4.1702 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 | | 0.833662 | | 6 3 | 2 1 | 19 | | 0.337727 | | 7 2 | 2 1 | 11 | | 0.337727 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.051474 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.051474 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.048657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046637 ******************************************************************************* -------------------------- 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 0.7227724794 19.6676396329 2 0.7508617750 20.4319882488 3 1.1660840126 31.7307600881 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.770204694532183 @@ 8 2 -107.742115398888856 @@ 8 3 -107.326893161307538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3154 % Double Excitation Contribution (+/-): 0.1398 % / 0.5448 % ||T1||/||T2|| : 12.0448 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 | | 0.669007 | | 6 3 | 2 1 | 19 | | -0.212978 | | 7 2 | 1 1 | 10 | | 0.669007 | | 7 2 | 2 1 | 11 | | -0.212978 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004942 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004062 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003872 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005150 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004063 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004062 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008043 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005150 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004997 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003872 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003838 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004942 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004063 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003524 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003524 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003383 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009310 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005069 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005798 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004670 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004164 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005556 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004512 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005360 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006942 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003908 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004102 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003515 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008223 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003809 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006989 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006051 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005081 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003321 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004732 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003500 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005548 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006547 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003663 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003361 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005207 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008535 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004429 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003383 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005798 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004670 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009310 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005069 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004164 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008223 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005556 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003809 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004512 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005360 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006942 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003908 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004102 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003515 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004732 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003321 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008535 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004429 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003361 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006989 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006051 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005081 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003500 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005548 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006547 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003663 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005207 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.003963 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005450 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004553 | | 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003380 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010421 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004500 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004426 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004530 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005930 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.006865 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006485 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010201 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006026 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004012 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006329 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004146 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005087 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004749 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003801 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014305 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009675 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003874 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006576 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.005983 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004317 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003665 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005975 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.003990 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.003313 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004169 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006407 | | 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003380 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.005930 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.006865 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006485 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010201 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006026 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004012 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006329 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004146 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005087 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008043 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010421 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004500 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004997 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004426 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004530 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003665 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.003963 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005450 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004553 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014305 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005975 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003990 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004749 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003801 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004317 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003838 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009675 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003874 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006576 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.005983 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003313 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004169 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9342 % Double Excitation Contribution (+/-): 0.1711 % / 0.8947 % ||T1||/||T2|| : 9.6346 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 | | 0.676775 | | 7 2 | 1 1 | 10 | | -0.676775 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029663 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5936 % Double Excitation Contribution (+/-): 0.5636 % / 39.8428 % ||T1||/||T2|| : 1.2144 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 | | -0.748502 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.402128 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.129748 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.402128 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.129748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.154394 Printed all double excitations greater than 0.127132 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 : -108.4929771739142694 Iter. 1: Coupled cluster CC3 energy : -108.5026690116013270 Iter. 2: Coupled cluster CC3 energy : -108.5027705861190555 Iter. 3: Coupled cluster CC3 energy : -108.5029436339412570 Iter. 4: Coupled cluster CC3 energy : -108.5029461086426465 Iter. 5: Coupled cluster CC3 energy : -108.5029447332054957 Iter. 6: Coupled cluster CC3 energy : -108.5029451145616122 Iter. 7: Coupled cluster CC3 energy : -108.5029451260157174 Iter. 8: Coupled cluster CC3 energy : -108.5029451250149890 CC3 energy converged to within 0.10D-07 is -108.502945125015 Final 2-norm of the CC vector function: 4.41501182D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4929771739 Total CC3 energy: -108.5029451250 +--------------------------------------------+ ! 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= 0.820316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7310697334 19.8934194007 2 0.7541865539 20.5224600840 3 0.8181540902 22.2631052927 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.771875391583151 @@ 1 2 -107.748758571120362 @@ 1 3 -107.684791034767159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9730 % Double Excitation Contribution : 6.0270 % ||T1||/||T2|| : 3.9487 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 | | 0.857503 | | 1 1 | 2 3 | 28 | | 0.252693 | | 5 5 | 1 2 | 68 | | 0.370286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060189 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071349 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057018 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071349 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057018 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.052046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | -0.426448 | | 1 1 | 2 3 | 28 | | 0.269865 | | 5 5 | 1 2 | 68 | | 0.795477 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084171 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053557 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056504 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4348 % Double Excitation Contribution : 6.5652 % ||T1||/||T2|| : 3.7725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.872085 | | 5 5 | 1 2 | 68 | | -0.375430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.078611 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.052301 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.052301 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.074240 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.057066 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.074240 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.057066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193323 Printed all double excitations greater than 0.051245 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= 0.818154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731067 19.893349 2 0.754185 20.522429 3 0.818155 22.263133 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.684790002329521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9731 % Double Excitation Contribution : 6.0269 % ||T1||/||T2|| : 3.9487 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 | | 0.857510 | | 1 1 | 2 3 | 28 | | 0.252690 | | 5 5 | 1 2 | 68 | | 0.370272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060190 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071349 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057018 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071349 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057018 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.052046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | -0.426446 | | 1 1 | 2 3 | 28 | | 0.269869 | | 5 5 | 1 2 | 68 | | 0.795476 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084170 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053558 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056503 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4358 % Double Excitation Contribution : 6.5642 % ||T1||/||T2|| : 3.7728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.872091 | | 5 5 | 1 2 | 68 | | -0.375434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.078603 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.052296 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.052296 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.074234 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.057062 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.074234 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.057062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193324 Printed all double excitations greater than 0.051241 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= 0.754185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731083 19.893779 2 0.754186 20.522458 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.748758636404048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0001 % Double Excitation Contribution : 5.9999 % ||T1||/||T2|| : 3.9581 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 | | 0.857666 | | 1 1 | 2 3 | 28 | | 0.252669 | | 5 5 | 1 2 | 68 | | 0.370288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.059931 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071131 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056941 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071131 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056941 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1365 % Double Excitation Contribution : 4.8635 % ||T1||/||T2|| : 4.4228 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 | | -0.426869 | | 1 1 | 2 3 | 28 | | 0.269760 | | 5 5 | 1 2 | 68 | | 0.795420 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.083953 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053436 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056358 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044107 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731088 19.893923 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.771856867777558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0101 % Double Excitation Contribution : 5.9899 % ||T1||/||T2|| : 3.9617 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 | | 0.857718 | | 1 1 | 2 3 | 28 | | 0.252695 | | 5 5 | 1 2 | 68 | | 0.370287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.059840 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071048 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056911 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071048 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056911 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193918 Printed all double excitations greater than 0.048949 -------------------------- 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= 0.811780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6514606576 17.7271462513 2 0.7170243228 19.5112243350 3 0.8098046150 22.0359045148 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.851484467427369 @@ 1 2 -107.785920802236703 @@ 1 3 -107.693140509978662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0412 % Double Excitation Contribution (+/-): 0.2829 % / 0.6759 % ||T1||/||T2|| : 10.1633 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 | | 0.779571 | | 1 1 | 2 3 | 28 | | -0.207569 | | 5 5 | 1 2 | 68 | | -0.552792 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020874 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.3669 % / 1.3454 % ||T1||/||T2|| : 7.5763 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 | | 0.562265 | | 1 1 | 2 3 | 28 | | 0.497211 | | 5 5 | 1 2 | 68 | | 0.639678 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.036126 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028462 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7343 % Double Excitation Contribution (+/-): 0.5053 % / 1.7605 % ||T1||/||T2|| : 6.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.830389 | | 5 5 | 1 2 | 68 | | -0.503352 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.043508 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031881 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031881 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.036112 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.036112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030105 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= 0.809805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651459 17.727097 2 0.717019 19.511091 3 0.809806 22.035945 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.693139028964652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.2829 % / 0.6759 % ||T1||/||T2|| : 10.1632 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 | | 0.779583 | | 1 1 | 2 3 | 28 | | -0.207568 | | 5 5 | 1 2 | 68 | | -0.552775 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020875 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.3669 % / 1.3454 % ||T1||/||T2|| : 7.5762 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 | | 0.562263 | | 1 1 | 2 3 | 28 | | 0.497188 | | 5 5 | 1 2 | 68 | | 0.639699 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.036127 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028462 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7347 % Double Excitation Contribution (+/-): 0.5052 % / 1.7601 % ||T1||/||T2|| : 6.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.830389 | | 5 5 | 1 2 | 68 | | -0.503356 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.043506 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031880 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031880 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.036109 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.036109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030102 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= 0.717019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651459 17.727114 2 0.717010 19.510831 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.785935243304110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0456 % Double Excitation Contribution (+/-): 0.2812 % / 0.6732 % ||T1||/||T2|| : 10.1874 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 | | 0.779569 | | 1 1 | 2 3 | 28 | | -0.207602 | | 5 5 | 1 2 | 68 | | -0.552832 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020807 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2983 % Double Excitation Contribution (+/-): 0.3645 % / 1.3372 % ||T1||/||T2|| : 7.6003 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 | | 0.562540 | | 1 1 | 2 3 | 28 | | 0.497112 | | 5 5 | 1 2 | 68 | | 0.639598 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.035932 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028347 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026090 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651458 17.727083 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.851486777059108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.2802 % / 0.6717 % ||T1||/||T2|| : 10.2007 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 | | 0.779615 | | 1 1 | 2 3 | 28 | | -0.207581 | | 5 5 | 1 2 | 68 | | -0.552807 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020773 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 ******************************************************************************* -------------------------- 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= 0.902827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6223681856 16.9354998173 2 0.7301857706 19.8693655488 3 0.8988788149 24.4597367899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.880576939456745 @@ 2 2 -107.772759354402993 @@ 2 3 -107.604066310136446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9781 % Double Excitation Contribution : 6.0219 % ||T1||/||T2|| : 3.9504 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 | | 0.952484 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052119 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.111393 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065586 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074577 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057286 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.965367 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.051090 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067170 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055554 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069517 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.056045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0195 % Double Excitation Contribution : 4.9805 % ||T1||/||T2|| : 4.3679 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 | | 0.968841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.052419 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.052565 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.076385 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057530 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053888 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044634 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= 0.898879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622368 16.935497 2 0.730184 19.869306 3 0.898883 24.459838 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.604062603386552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9781 % Double Excitation Contribution : 6.0219 % ||T1||/||T2|| : 3.9504 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 | | 0.952484 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052118 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.111393 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065586 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074576 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057286 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.965366 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.051090 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067170 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055554 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069517 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.056045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0206 % Double Excitation Contribution : 4.9794 % ||T1||/||T2|| : 4.3684 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 | | 0.968847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.052407 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.052556 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.076375 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057522 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053887 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194957 Printed all double excitations greater than 0.044629 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= 0.730184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622422 16.936953 2 0.730195 19.869610 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.772750383209058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0345 % Double Excitation Contribution : 5.9655 % ||T1||/||T2|| : 3.9703 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 | | 0.952803 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051641 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.110630 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065381 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.073996 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057083 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3039 % Double Excitation Contribution : 5.6961 % ||T1||/||T2|| : 4.0689 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 | | 0.965702 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.050689 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.095932 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.066709 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055372 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069002 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047733 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622456 16.937890 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.880489115630567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0669 % Double Excitation Contribution : 5.9331 % ||T1||/||T2|| : 3.9818 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 | | 0.952985 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051377 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.110187 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065256 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.073671 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056964 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193976 Printed all double excitations greater than 0.048716 ******************************************************************************* -------------------------- 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= 0.888581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5314552118 14.4616319596 2 0.7131847912 19.4067453668 3 0.8853464016 24.0915010919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.971489913180008 @@ 2 2 -107.789760333787569 @@ 2 3 -107.617598723448026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2033 % / 0.9700 % ||T1||/||T2|| : 9.1779 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 | | 0.955007 | | 6 5 | 2 2 | 47 | | -0.259221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023939 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035816 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028107 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.030063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.3390 % / 1.2704 % ||T1||/||T2|| : 7.8188 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 | | 0.977741 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025876 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034802 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027295 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034528 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027686 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.3759 % / 1.1966 % ||T1||/||T2|| : 7.9116 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 | | 0.973535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.026461 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029294 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029246 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 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= 0.885346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531452 14.461554 2 0.713179 19.406575 3 0.885343 24.091396 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.617602596768663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2033 % / 0.9700 % ||T1||/||T2|| : 9.1779 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 | | 0.955007 | | 6 5 | 2 2 | 47 | | -0.259221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023939 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035816 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028107 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.030063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.3390 % / 1.2704 % ||T1||/||T2|| : 7.8188 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 | | 0.977742 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025876 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034802 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027295 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034528 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027686 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.3759 % / 1.1966 % ||T1||/||T2|| : 7.9116 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 | | 0.973535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.026461 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029294 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029246 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 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= 0.713179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531489 14.462561 2 0.713171 19.406363 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.789774383387680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.2018 % / 0.9622 % ||T1||/||T2|| : 9.2146 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 | | 0.955091 | | 6 5 | 2 2 | 47 | | -0.259056 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023870 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035583 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028020 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.029847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4078 % Double Excitation Contribution (+/-): 0.3351 % / 1.2570 % ||T1||/||T2|| : 7.8618 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 | | 0.977828 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025678 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028406 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034571 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027213 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034286 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027597 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025236 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531535 14.463813 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.971409743196119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8449 % Double Excitation Contribution (+/-): 0.2005 % / 0.9545 % ||T1||/||T2|| : 9.2507 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 | | 0.955172 | | 6 5 | 2 2 | 47 | | -0.258906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023808 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035341 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.027925 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.029637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021495 ******************************************************************************* -------------------------- 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= 0.902827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6223681856 16.9354998173 2 0.7301857706 19.8693655488 3 0.8988788149 24.4597367899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.880576939456759 @@ 3 2 -107.772759354403007 @@ 3 3 -107.604066310136446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9781 % Double Excitation Contribution : 6.0219 % ||T1||/||T2|| : 3.9504 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 | | 0.952484 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052119 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074577 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057286 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.111393 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065586 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.965367 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.051090 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069517 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.056045 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067170 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0195 % Double Excitation Contribution : 4.9805 % ||T1||/||T2|| : 4.3679 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 | | 0.968841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.052565 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057530 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.076385 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.052419 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053888 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044634 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= 0.898879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622368 16.935497 2 0.730184 19.869306 3 0.898883 24.459838 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.604062603386552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9781 % Double Excitation Contribution : 6.0219 % ||T1||/||T2|| : 3.9504 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 | | 0.952484 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052118 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074576 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057286 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.111393 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065586 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.965366 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.051090 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069517 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.056045 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067170 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0206 % Double Excitation Contribution : 4.9794 % ||T1||/||T2|| : 4.3684 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 | | 0.968847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.052556 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057522 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.076375 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.052407 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053887 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194957 Printed all double excitations greater than 0.044629 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= 0.730184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622422 16.936953 2 0.730195 19.869610 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.772750383209058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0345 % Double Excitation Contribution : 5.9655 % ||T1||/||T2|| : 3.9703 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 | | 0.952803 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051641 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.073996 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057083 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.110630 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065381 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3039 % Double Excitation Contribution : 5.6961 % ||T1||/||T2|| : 4.0689 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 | | 0.965702 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.050689 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.095932 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069002 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055846 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.066709 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047733 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622456 16.937890 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.880489115630567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0669 % Double Excitation Contribution : 5.9331 % ||T1||/||T2|| : 3.9818 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 | | 0.952985 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051377 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.073671 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056964 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.110187 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065256 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193976 Printed all double excitations greater than 0.048716 ******************************************************************************* -------------------------- 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= 0.888581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5314552118 14.4616319596 2 0.7131847912 19.4067453668 3 0.8853464016 24.0915010919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.971489913180008 @@ 3 2 -107.789760333787584 @@ 3 3 -107.617598723448026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2033 % / 0.9700 % ||T1||/||T2|| : 9.1779 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 | | 0.955007 | | 7 5 | 2 2 | 47 | | -0.259221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035816 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028107 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023939 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.030063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.3390 % / 1.2704 % ||T1||/||T2|| : 7.8188 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 | | 0.977741 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025876 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034528 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027686 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034802 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027295 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.3759 % / 1.1966 % ||T1||/||T2|| : 7.9116 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 | | 0.973535 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029246 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029294 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.026461 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 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= 0.885346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531452 14.461554 2 0.713179 19.406575 3 0.885343 24.091396 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.617602596768677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2033 % / 0.9700 % ||T1||/||T2|| : 9.1779 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 | | 0.955007 | | 7 5 | 2 2 | 47 | | -0.259221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035816 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028107 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023939 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.030063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.3390 % / 1.2704 % ||T1||/||T2|| : 7.8188 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 | | 0.977742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025876 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034528 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027686 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034802 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027295 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.3759 % / 1.1966 % ||T1||/||T2|| : 7.9116 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 | | 0.973535 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029246 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029294 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.026461 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 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= 0.713179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531489 14.462561 2 0.713171 19.406363 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.789774383387694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.2018 % / 0.9622 % ||T1||/||T2|| : 9.2146 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 | | 0.955091 | | 7 5 | 2 2 | 47 | | -0.259056 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035583 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028020 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023870 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.029847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4078 % Double Excitation Contribution (+/-): 0.3351 % / 1.2570 % ||T1||/||T2|| : 7.8618 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 | | 0.977828 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025678 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028406 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034286 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027597 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034571 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027213 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025236 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531535 14.463813 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.971409743196119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8449 % Double Excitation Contribution (+/-): 0.2005 % / 0.9545 % ||T1||/||T2|| : 9.2507 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 | | 0.955172 | | 7 5 | 2 2 | 47 | | -0.258906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035341 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.027925 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023808 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.029637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021495 ******************************************************************************* -------------------------- 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= 1.173683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9162344667 24.9320080987 2 0.9193407492 25.0165343474 3 1.0828827731 29.4667391926 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.586710658353027 @@ 4 2 -107.583604375776275 @@ 4 3 -107.420062351935385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3337 % Double Excitation Contribution : 4.6663 % ||T1||/||T2|| : 4.5200 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 | | 0.689195 | | 3 2 | 1 1 | 10 | | 0.689195 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.050004 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047647 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047647 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.050004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2442 % Double Excitation Contribution : 4.7558 % ||T1||/||T2|| : 4.4751 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 | | 0.688884 | | 3 2 | 1 1 | 10 | | -0.688884 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.044055 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.044055 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.044055 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7596 % Double Excitation Contribution : 96.2404 % ||T1||/||T2|| : 0.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.184438 | | 8 5 | 1 2 | 27 | | 0.057465 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.609917 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.655928 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.202241 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.202241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.038779 Printed all double excitations greater than 0.196204 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.082883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916317 24.934257 2 0.919422 25.018753 3 1.085131 29.527921 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.085131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916316 24.934235 2 0.919422 25.018732 3 1.085077 29.526450 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.417868013919872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3641 % Double Excitation Contribution : 4.6359 % ||T1||/||T2|| : 4.5355 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 | | 0.689304 | | 3 2 | 1 1 | 10 | | 0.689304 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049823 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047467 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047467 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2769 % Double Excitation Contribution : 4.7231 % ||T1||/||T2|| : 4.4914 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 | | 0.689002 | | 3 2 | 1 1 | 10 | | -0.689002 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043879 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043879 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043879 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8739 % Double Excitation Contribution : 96.1261 % ||T1||/||T2|| : 0.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.187435 | | 8 5 | 1 2 | 27 | | 0.057681 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.610003 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.654448 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.202535 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.202535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.039364 Printed all double excitations greater than 0.196088 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= 0.919422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916463 24.938214 2 0.919565 25.022637 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= 0.919565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916462 24.938213 2 0.919565 25.022636 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.583380160763724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4137 % Double Excitation Contribution : 4.5863 % ||T1||/||T2|| : 4.5612 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 | | 0.689483 | | 3 2 | 1 1 | 10 | | 0.689483 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049529 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047174 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047174 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3305 % Double Excitation Contribution : 4.6695 % ||T1||/||T2|| : 4.5183 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 | | 0.689196 | | 3 2 | 1 1 | 10 | | -0.689196 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043595 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043595 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043595 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043218 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916464 24.938244 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.586481490644047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4137 % Double Excitation Contribution : 4.5863 % ||T1||/||T2|| : 4.5612 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 | | 0.689483 | | 3 2 | 1 1 | 10 | | 0.689483 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049529 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047174 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047174 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042831 ******************************************************************************* -------------------------- 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= 1.210947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9027004513 24.5637288061 2 0.9208891308 25.0586679531 3 1.0630007600 28.9257220958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.600244673740221 @@ 4 2 -107.582055994211814 @@ 4 3 -107.439944365016345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6346 % Double Excitation Contribution (+/-): 0.2806 % / 1.0848 % ||T1||/||T2|| : 8.4994 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 | | 0.700255 | | 3 2 | 1 1 | 10 | | 0.700255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005244 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005244 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007514 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006583 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005446 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005258 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009291 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005772 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006682 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005818 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010164 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009007 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017515 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011255 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005258 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009291 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006682 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005772 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006583 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005446 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007514 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007622 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008947 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007622 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012388 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016599 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006192 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006486 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005818 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010164 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017515 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009007 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011255 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012388 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016599 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006486 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006192 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011813 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021515 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012893 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014459 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005953 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005179 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006606 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008368 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020563 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005996 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014674 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020508 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007373 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010450 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007340 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004941 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005178 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005777 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006515 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006268 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018643 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005221 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005361 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006329 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008215 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007045 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004941 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005178 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005777 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006515 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011813 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021515 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012893 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014459 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005953 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005179 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006606 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008368 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018643 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007045 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020563 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014674 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020508 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007373 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010450 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007340 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005221 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005361 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006329 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005996 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006268 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008215 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005302 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005285 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004682 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004716 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018217 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012128 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005302 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005285 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004682 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004716 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018217 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012128 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006913 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006913 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006103 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005601 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005232 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005524 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004935 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007959 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006528 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005524 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004935 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005601 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006103 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007959 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006528 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.004674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4989 % Double Excitation Contribution (+/-): 0.2928 % / 1.2083 % ||T1||/||T2|| : 8.1005 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 | | 0.700577 | | 3 2 | 1 1 | 10 | | -0.700577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008562 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005520 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005597 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005597 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007735 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006920 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005698 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007735 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006565 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011113 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009407 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019157 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012061 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007735 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006920 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005698 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007735 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007271 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005532 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013526 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017677 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006635 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006623 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006565 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011113 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019157 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009407 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012061 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013526 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017677 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006623 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006635 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006045 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011602 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021704 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012697 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014444 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006045 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005272 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006535 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008297 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006045 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023565 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006107 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014518 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020590 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007272 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010425 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007446 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005763 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005277 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005282 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005763 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006620 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006430 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020394 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005309 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005298 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006254 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005763 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009403 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006857 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005277 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005282 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005763 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006620 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011602 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021704 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012697 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014444 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006045 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005272 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006535 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008297 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020394 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006857 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023565 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014518 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020590 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007272 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010425 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007446 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005309 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005298 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006254 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006107 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006430 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009403 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005309 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005309 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005434 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005550 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018614 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012605 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005434 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005550 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018614 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012605 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007188 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007188 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007094 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005299 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004931 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005206 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008691 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008443 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005206 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005299 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007094 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008691 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008443 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.004901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0082 % Double Excitation Contribution (+/-): 0.9874 % / 99.0045 % ||T1||/||T2|| : 0.0090 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 | | 0.006197 | | 3 2 | 1 1 | 10 | | -0.006197 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.618603 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.662156 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.207682 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.207682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.001806 Printed all double excitations greater than 0.199992 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.063001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902807 24.566640 2 0.921024 25.062338 3 1.066856 29.030625 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.066856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902811 24.566736 2 0.921028 25.062435 3 1.066760 29.028020 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.436184993847448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6507 % Double Excitation Contribution (+/-): 0.2770 % / 1.0723 % ||T1||/||T2|| : 8.5507 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 | | 0.700310 | | 3 2 | 1 1 | 10 | | 0.700310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005239 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005239 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007496 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006509 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005402 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005246 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009270 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005771 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006667 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005791 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010138 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008992 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017317 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011180 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005246 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009270 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006667 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005771 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006509 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005402 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007496 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007595 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008911 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007595 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012240 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016455 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006161 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006419 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005791 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010138 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017317 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008992 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011180 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012240 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016455 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006419 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006161 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011701 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021335 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012762 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014335 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005934 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005165 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006602 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008360 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020417 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005990 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014525 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020347 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007330 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010410 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007325 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004935 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005149 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005765 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006508 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006263 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018512 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005207 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005358 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006328 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008207 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007040 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004935 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005149 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005765 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006508 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011701 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021335 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012762 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014335 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005934 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005165 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006602 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008360 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018512 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007040 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020417 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014525 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020347 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007330 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010410 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007325 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005207 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005358 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006328 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005990 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006263 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008207 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005275 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005273 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004681 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004710 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018017 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012048 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005275 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005273 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004681 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004710 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018017 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012048 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006906 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006906 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006077 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005561 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005216 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005488 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004908 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007929 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006516 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005488 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004908 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005561 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006077 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007929 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006516 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.004646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2890 % / 1.1936 % ||T1||/||T2|| : 8.1515 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 | | 0.700642 | | 3 2 | 1 1 | 10 | | -0.700642 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008549 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005485 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005591 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005591 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007718 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006841 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005651 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007718 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006538 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011085 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009392 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018941 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011982 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007718 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006841 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005651 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007718 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007217 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005518 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013377 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017508 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006599 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006553 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006538 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011085 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018941 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009392 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011982 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013377 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017508 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006553 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006599 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006023 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011481 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021518 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012559 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014313 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006023 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005258 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006530 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008289 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006023 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023409 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006100 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014360 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020422 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007228 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010386 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007430 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005751 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005274 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005254 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005751 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006612 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006424 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020255 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005296 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005295 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006253 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005751 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009392 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006851 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005274 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005254 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005751 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006612 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011481 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021518 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012559 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014313 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006023 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005258 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006530 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008289 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020255 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006851 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023409 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014360 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020422 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007228 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010386 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007430 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005296 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005295 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006253 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006100 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006424 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009392 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005296 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005296 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005400 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005530 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018377 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012504 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005400 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005530 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018377 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012504 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007178 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007178 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007065 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005256 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004917 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005174 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008657 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008427 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005174 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005256 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007065 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008657 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008427 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.004871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0075 % Double Excitation Contribution (+/-): 0.9956 % / 98.9969 % ||T1||/||T2|| : 0.0087 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 | | 0.005918 | | 3 2 | 1 1 | 10 | | -0.005918 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.619464 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.660175 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.208261 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.208261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.001733 Printed all double excitations greater than 0.199992 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= 0.921028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902909 24.569398 2 0.921150 25.065756 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= 0.921150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902909 24.569400 2 0.921150 25.065759 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.581795408621474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.2739 % / 1.0615 % ||T1||/||T2|| : 8.5955 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 | | 0.700358 | | 3 2 | 1 1 | 10 | | 0.700358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005233 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005233 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007480 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006448 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005363 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005235 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009251 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005770 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006653 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005768 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010114 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008980 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017148 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011116 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005235 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009251 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006653 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005770 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006448 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005363 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007480 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007571 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008881 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007571 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012117 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016327 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006130 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006362 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005768 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010114 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017148 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008980 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011116 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012117 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016327 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006362 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006130 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011605 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021184 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012651 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014230 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005917 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005153 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006597 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008353 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020291 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005984 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014400 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020212 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007293 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010375 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007311 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004931 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005122 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005755 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006500 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006258 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018398 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005196 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005355 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006327 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008199 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007034 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004931 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005122 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005755 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006500 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011605 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021184 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012651 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014230 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005917 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005153 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006597 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008353 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018398 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007034 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020291 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014400 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020212 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007293 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010375 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007311 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005196 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005355 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006327 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005984 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006258 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008199 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005248 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005260 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004679 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004705 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017839 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011974 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005248 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005260 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004679 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004705 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017839 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011974 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006900 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006900 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006054 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005521 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005203 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005445 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004884 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007901 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006506 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005445 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004884 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005521 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006054 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007901 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006506 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.004622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5332 % Double Excitation Contribution (+/-): 0.2858 % / 1.1811 % ||T1||/||T2|| : 8.1960 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 | | 0.700698 | | 3 2 | 1 1 | 10 | | -0.700698 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008538 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005454 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005584 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005584 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007703 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006775 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005612 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007703 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006513 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011061 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009379 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018750 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011908 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007703 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006775 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005612 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007703 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007169 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005506 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013247 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017358 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006564 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006492 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006513 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011061 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018750 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009379 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011908 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013247 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017358 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006492 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006564 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006003 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011379 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021362 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012442 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014202 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006003 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005245 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006526 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008283 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006003 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023275 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006094 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014228 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020282 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007189 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010351 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007415 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005739 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005272 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005227 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005739 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006605 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006419 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020134 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005284 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005291 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006252 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005739 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009381 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006846 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005272 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005227 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005739 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006605 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011379 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021362 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012442 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014202 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006003 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005245 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006526 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008283 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020134 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006846 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023275 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014228 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020282 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007189 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010351 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007415 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005284 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005291 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006252 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006094 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006419 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009381 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005284 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005284 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005367 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005511 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018174 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012414 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005367 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005511 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018174 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012414 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007170 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007170 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007039 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005218 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004904 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005147 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008625 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008412 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005147 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005218 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007039 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008625 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008412 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.004844 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902920 24.569695 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.600025416302813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6660 % Double Excitation Contribution (+/-): 0.2736 % / 1.0604 % ||T1||/||T2|| : 8.6000 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 | | 0.700363 | | 3 2 | 1 1 | 10 | | 0.700363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005234 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005234 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007477 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006443 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005359 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005232 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009248 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005769 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006651 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005764 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010111 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008979 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017135 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011111 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005232 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009248 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006651 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005769 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006443 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005359 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007477 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007566 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008875 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007566 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012107 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016315 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006128 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006357 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005764 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010111 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017135 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008979 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011111 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012107 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016315 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006357 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006128 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011596 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021170 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012641 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014221 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005915 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005150 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006596 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008353 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020277 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005983 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014389 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020200 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007288 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010370 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007309 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004931 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005116 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005754 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006498 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006258 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018384 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005195 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005354 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006326 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008195 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007033 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004931 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005116 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005754 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006498 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011596 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021170 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012641 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014221 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005915 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005150 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006596 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008353 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018384 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007033 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020277 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014389 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020200 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007288 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010370 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007309 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005195 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005354 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006326 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005983 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006258 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008195 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005245 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005258 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004678 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004705 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017823 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011967 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005245 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005258 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004678 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004705 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017823 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011967 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006902 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006902 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006050 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005517 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005200 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005442 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004881 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007897 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006505 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005442 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004881 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005517 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006050 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007897 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006505 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.004620 ******************************************************************************* -------------------------- 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= 0.818871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7060752821 19.2132857836 2 0.7339193440 19.9709612479 3 0.8175034217 22.2453997010 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.796869842868574 @@ 5 2 -107.769025781046096 @@ 5 3 -107.685441703309849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823715 | | 5 1 | 1 3 | 29 | | -0.397582 | | 6 2 | 1 1 | 43 | | -0.210726 | | 7 3 | 1 1 | 51 | | -0.210726 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051190 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053474 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6135 % Double Excitation Contribution : 6.3865 % ||T1||/||T2|| : 3.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.398838 | | 1 5 | 2 2 | 73 | | 0.395175 | | 5 1 | 1 3 | 29 | | 0.784915 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.051109 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064437 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.082249 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054668 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054668 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.056106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193508 Printed all double excitations greater than 0.050543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3656 % Double Excitation Contribution : 6.6344 % ||T1||/||T2|| : 3.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.876409 | | 5 1 | 1 3 | 29 | | -0.350106 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.075531 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.055583 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.075531 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.055583 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.092091 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.061557 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193252 Printed all double excitations greater than 0.051515 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= 0.817503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706075 19.213288 2 0.733919 19.970943 3 0.817503 22.245378 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.685442506731562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823715 | | 5 1 | 1 3 | 29 | | -0.397581 | | 6 2 | 1 1 | 43 | | -0.210726 | | 7 3 | 1 1 | 51 | | -0.210726 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051189 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053474 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6135 % Double Excitation Contribution : 6.3865 % ||T1||/||T2|| : 3.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.398835 | | 1 5 | 2 2 | 73 | | 0.395172 | | 5 1 | 1 3 | 29 | | 0.784917 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.051109 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064437 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.082249 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054668 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054668 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.056106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193508 Printed all double excitations greater than 0.050543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3656 % Double Excitation Contribution : 6.6344 % ||T1||/||T2|| : 3.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.876410 | | 5 1 | 1 3 | 29 | | -0.350103 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.075531 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.055583 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.075531 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.055583 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.092091 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.061557 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193252 Printed all double excitations greater than 0.051515 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= 0.733919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706110 19.214238 2 0.733941 19.971539 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.769004533450087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5486 % Double Excitation Contribution : 5.4514 % ||T1||/||T2|| : 4.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823853 | | 5 1 | 1 3 | 29 | | -0.397700 | | 6 2 | 1 1 | 43 | | -0.210657 | | 7 3 | 1 1 | 51 | | -0.210657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051095 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053378 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6498 % Double Excitation Contribution : 6.3502 % ||T1||/||T2|| : 3.8403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.399005 | | 1 5 | 2 2 | 73 | | 0.395218 | | 5 1 | 1 3 | 29 | | 0.785043 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.050862 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064266 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.081969 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054447 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054447 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.055764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193546 Printed all double excitations greater than 0.050399 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706122 19.214555 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.796823186450140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5571 % Double Excitation Contribution : 5.4429 % ||T1||/||T2|| : 4.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823920 | | 5 1 | 1 3 | 29 | | -0.397717 | | 6 2 | 1 1 | 43 | | -0.210613 | | 7 3 | 1 1 | 51 | | -0.210613 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051057 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053349 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 ******************************************************************************* -------------------------- 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= 0.721173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6489682570 17.6593245822 2 0.6917613494 18.8237838605 3 0.7204936938 19.6056307228 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.853976867981629 @@ 5 2 -107.811183775601464 @@ 5 3 -107.782451431218306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.1710 % / 0.6682 % ||T1||/||T2|| : 10.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.712214 | | 1 5 | 2 2 | 73 | | -0.217170 | | 5 1 | 1 3 | 29 | | -0.545290 | | 6 2 | 1 1 | 43 | | 0.214052 | | 7 3 | 1 1 | 51 | | 0.214052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011093 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006162 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008195 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013192 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004697 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005525 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005266 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006215 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013192 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004697 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004676 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010571 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009114 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004267 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008214 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004357 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003730 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004036 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010239 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005192 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006177 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011225 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016489 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004262 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006930 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017566 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005192 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004036 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006177 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006930 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017566 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011225 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016489 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003730 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004262 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010239 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013925 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004528 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004161 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011177 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008564 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004873 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003902 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007986 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004123 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005745 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004794 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007467 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006842 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013925 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004528 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004699 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006801 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004087 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004087 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005227 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004725 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003784 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013221 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008242 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012281 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003938 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004034 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008971 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006596 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003761 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011054 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005853 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003780 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006489 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008589 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005520 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004825 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005994 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005994 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005227 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004725 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003784 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013221 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008242 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012281 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003938 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004034 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008971 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006596 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003761 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011054 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005853 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003780 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006489 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005994 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008589 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005520 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004825 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005994 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004825 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.003664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.2008 % / 0.6281 % ||T1||/||T2|| : 10.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.241768 | | 5 1 | 1 3 | 29 | | -0.215488 | | 6 2 | 1 1 | 43 | | -0.626269 | | 6 2 | 2 1 | 44 | | 0.209504 | | 7 3 | 1 1 | 51 | | -0.626269 | | 7 3 | 2 1 | 52 | | 0.209504 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004934 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004889 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003666 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011029 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004801 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013605 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005966 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003979 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004139 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004146 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004454 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012680 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008628 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010601 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004293 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006091 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004290 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004336 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014396 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005331 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006966 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004139 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004146 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004454 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013605 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005966 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006966 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012680 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008628 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010601 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004293 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006091 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004290 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004336 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010610 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011029 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004377 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007698 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004801 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014396 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005331 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003979 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003651 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009260 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009260 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004163 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004163 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008473 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004116 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005216 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005546 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006082 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004070 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007997 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004965 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008473 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007100 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003968 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005216 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006756 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006176 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011406 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005260 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009038 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005350 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006904 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004388 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008728 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005253 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006504 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008728 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005253 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004007 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009260 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009260 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004163 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004163 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004116 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005546 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006082 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004070 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008473 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007997 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004965 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008473 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005216 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007100 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003968 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005216 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008728 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005253 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006756 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006504 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008728 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006176 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011406 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005260 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009038 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005350 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006904 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004388 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005253 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004007 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004146 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004146 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010610 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007698 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.003642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2541 % Double Excitation Contribution (+/-): 0.3274 % / 1.4186 % ||T1||/||T2|| : 7.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.617341 | | 1 5 | 2 2 | 73 | | 0.457858 | | 5 1 | 1 3 | 29 | | 0.619900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.028722 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.029879 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.029879 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.031686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026427 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= 0.720494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648968 17.659311 2 0.691761 18.823778 3 0.720492 19.605592 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.782452865387555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.1710 % / 0.6682 % ||T1||/||T2|| : 10.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.712215 | | 1 5 | 2 2 | 73 | | -0.217170 | | 5 1 | 1 3 | 29 | | -0.545291 | | 6 2 | 1 1 | 43 | | 0.214049 | | 7 3 | 1 1 | 51 | | 0.214049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011093 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006162 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008195 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013192 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004697 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005525 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005266 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006215 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013192 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004697 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004676 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010571 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009114 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004267 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008214 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004357 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003730 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004036 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010239 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005192 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006177 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011225 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016489 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004261 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006930 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017566 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005192 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004036 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006177 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006930 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017566 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011225 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016489 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003730 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004261 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010239 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013925 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004528 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004161 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011177 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008564 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004873 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003902 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007986 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004123 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005745 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004794 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007467 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006842 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013925 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004528 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004699 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006801 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004087 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004087 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005227 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004725 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003784 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013221 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008242 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012281 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003938 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004034 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008972 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006596 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003761 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011054 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005853 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003780 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006490 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008589 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005520 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004825 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005994 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005994 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005227 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004725 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003784 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013221 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008242 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012281 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003938 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004034 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008972 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006596 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003761 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011054 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005853 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003780 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006490 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005994 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008589 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005520 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004825 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005994 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004825 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.003664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.2008 % / 0.6281 % ||T1||/||T2|| : 10.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.241769 | | 5 1 | 1 3 | 29 | | -0.215489 | | 6 2 | 1 1 | 43 | | -0.626269 | | 6 2 | 2 1 | 44 | | 0.209503 | | 7 3 | 1 1 | 51 | | -0.626269 | | 7 3 | 2 1 | 52 | | 0.209503 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004934 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004889 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003666 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011029 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004801 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013605 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005966 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003979 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004139 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004146 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004454 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012680 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008628 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010601 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004293 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006091 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004290 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004336 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014396 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005331 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006966 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004139 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004146 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004454 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013605 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005966 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006966 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012680 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008628 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010601 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004293 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006091 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004290 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004336 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010610 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011029 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004377 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007698 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004801 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014396 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005331 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003979 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003651 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009260 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009260 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004163 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004163 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008473 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004116 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005216 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005546 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006082 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004070 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007997 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004965 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008473 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007100 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003968 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005216 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006756 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006176 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011406 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005260 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009038 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005350 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006904 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004388 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008728 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005253 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006504 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008728 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005253 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004007 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009260 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009260 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004163 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004163 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004116 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005546 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006082 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004070 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008473 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007997 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004965 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008473 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005216 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007100 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003968 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005216 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008728 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005253 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006756 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006504 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008728 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006176 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011406 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005260 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009038 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005350 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006904 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004388 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005253 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004007 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004146 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004146 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010610 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007698 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.003642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2541 % Double Excitation Contribution (+/-): 0.3274 % / 1.4186 % ||T1||/||T2|| : 7.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.617341 | | 1 5 | 2 2 | 73 | | 0.457858 | | 5 1 | 1 3 | 29 | | 0.619900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.028722 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.029879 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.029879 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.031686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026427 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= 0.691761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648967 17.659303 2 0.691773 18.824104 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.811172024597724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1617 % Double Excitation Contribution (+/-): 0.1707 % / 0.6676 % ||T1||/||T2|| : 10.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.712258 | | 1 5 | 2 2 | 73 | | -0.217173 | | 5 1 | 1 3 | 29 | | -0.545331 | | 6 2 | 1 1 | 43 | | 0.213959 | | 7 3 | 1 1 | 51 | | 0.213959 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011080 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006154 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008194 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013179 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004696 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005520 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005263 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006213 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004458 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013179 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004696 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004675 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010560 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009109 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004265 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008213 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004354 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003725 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004030 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010236 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005191 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006176 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011215 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016479 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004256 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006929 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017559 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005191 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004030 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006176 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006929 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017559 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011215 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016479 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003725 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004256 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010236 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013915 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004527 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004155 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011170 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008563 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004869 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003901 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007983 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004121 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005744 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004793 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007460 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006841 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013915 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004527 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004694 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006796 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004086 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004086 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005224 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004721 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003782 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013213 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008240 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012268 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003937 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004031 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008968 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003805 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006595 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003760 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011046 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005851 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003778 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006486 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008581 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005517 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004822 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005992 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005992 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005224 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004721 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003782 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013213 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008240 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012268 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003937 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004031 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008968 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003805 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006595 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003760 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011046 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005851 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003778 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006486 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005992 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008581 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005517 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004822 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005992 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004822 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.003662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1719 % Double Excitation Contribution (+/-): 0.2005 % / 0.6276 % ||T1||/||T2|| : 10.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.241844 | | 5 1 | 1 3 | 29 | | -0.215556 | | 6 2 | 1 1 | 43 | | -0.626254 | | 6 2 | 2 1 | 44 | | 0.209477 | | 7 3 | 1 1 | 51 | | -0.626254 | | 7 3 | 2 1 | 52 | | 0.209477 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004929 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004886 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003665 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011017 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004800 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013594 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005964 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003977 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004133 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004144 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004451 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012670 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008616 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010589 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004291 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006088 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004289 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004335 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014382 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005329 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006963 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004133 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004144 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004451 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013594 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005964 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006963 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012670 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008616 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010589 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004291 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006088 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004289 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004335 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010595 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011017 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004376 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007695 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004800 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014382 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005329 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003977 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003650 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009256 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009256 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004162 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004162 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008469 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004115 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005215 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005542 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006080 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004068 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007994 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004962 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008469 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007098 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003967 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005215 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006749 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006167 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011400 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005257 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009036 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005348 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006902 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004387 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008725 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005252 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006501 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008725 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005252 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004004 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009256 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009256 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004162 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004162 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004115 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005542 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006080 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004068 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008469 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007994 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004962 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008469 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005215 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007098 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003967 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005215 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008725 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005252 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006749 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006501 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008725 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006167 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011400 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005257 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009036 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005348 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006902 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004387 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005252 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004004 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004144 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004144 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010595 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007695 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.003640 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648970 17.659363 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.853975452473961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1632 % Double Excitation Contribution (+/-): 0.1704 % / 0.6664 % ||T1||/||T2|| : 10.8860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.712270 | | 1 5 | 2 2 | 73 | | -0.217168 | | 5 1 | 1 3 | 29 | | -0.545347 | | 6 2 | 1 1 | 43 | | 0.213948 | | 7 3 | 1 1 | 51 | | 0.213948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011054 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006139 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008193 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013157 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004695 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005513 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005257 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006212 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004457 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013157 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004695 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004675 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010539 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009100 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004263 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008212 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004350 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003719 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006152 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004022 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010231 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005189 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006174 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011197 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016457 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004251 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006926 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017547 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005189 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006152 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004022 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006174 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006926 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017547 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011197 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016457 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003719 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004251 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010231 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013898 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004527 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004144 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011157 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008560 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004862 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003899 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005989 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007979 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004119 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005743 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004790 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007445 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006840 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013898 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004527 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004684 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006787 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004082 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004082 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005219 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004716 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003781 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013197 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008234 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012244 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003937 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004026 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008959 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006592 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003758 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011032 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005847 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003776 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006477 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008568 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005511 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004818 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005987 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004891 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005987 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005219 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004716 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003781 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013197 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008234 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012244 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003937 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004026 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008959 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006592 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003758 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011032 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005847 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003776 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006477 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005987 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008568 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005511 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004818 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005987 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004891 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004818 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.003659 ******************************************************************************* -------------------------- 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= 0.953702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5843223043 15.9002187241 2 0.7294468792 19.8492592904 3 0.9491683129 25.8281836420 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.918622820738122 @@ 6 2 -107.773498245825621 @@ 6 3 -107.553776812125562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3213 % Double Excitation Contribution : 5.6787 % ||T1||/||T2|| : 4.0755 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 | | 0.943954 | | 6 1 | 2 3 | 18 | | -0.194408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102985 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067680 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062539 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053341 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4659 % Double Excitation Contribution : 5.5341 % ||T1||/||T2|| : 4.1316 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 | | 0.963610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054717 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055491 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067577 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.069458 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.071293 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2155 % Double Excitation Contribution : 5.7845 % ||T1||/||T2|| : 4.0358 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 | | 0.961295 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058537 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065815 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057024 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.088439 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056671 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050655 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048102 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= 0.949168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584321 15.900175 2 0.729446 19.849222 3 0.949173 25.828317 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.553771916419748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3213 % Double Excitation Contribution : 5.6787 % ||T1||/||T2|| : 4.0755 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 | | 0.943954 | | 6 1 | 2 3 | 18 | | -0.194408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102985 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067680 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062539 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053341 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4659 % Double Excitation Contribution : 5.5341 % ||T1||/||T2|| : 4.1316 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 | | 0.963610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054717 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055491 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067577 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.069458 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.071293 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2171 % Double Excitation Contribution : 5.7829 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.961303 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058531 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065804 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057014 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.088418 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056660 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050643 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048095 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= 0.729446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584348 15.900931 2 0.729471 19.849913 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.773474216804956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3896 % Double Excitation Contribution : 5.6104 % ||T1||/||T2|| : 4.1017 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 | | 0.944311 | | 6 1 | 2 3 | 18 | | -0.194341 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102140 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067052 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062293 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053113 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194309 Printed all double excitations greater than 0.047373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5417 % Double Excitation Contribution : 5.4583 % ||T1||/||T2|| : 4.1618 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 | | 0.964011 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054482 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055231 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.066949 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.068762 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.051920 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.070280 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070471 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046726 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584373 15.901585 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.918572602732326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4292 % Double Excitation Contribution : 5.5708 % ||T1||/||T2|| : 4.1171 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 | | 0.944514 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.101644 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066696 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062141 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052975 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.061880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047205 ******************************************************************************* -------------------------- 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= 0.944128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5317231224 14.4689221763 2 0.7218280874 19.6419414211 3 0.9402800218 25.5863209394 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.971222002639507 @@ 6 2 -107.781117037565949 @@ 6 3 -107.562665103169223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7736 % Double Excitation Contribution (+/-): 0.2428 % / 0.9836 % ||T1||/||T2|| : 8.9742 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 | | 0.953965 | | 6 1 | 2 3 | 18 | | -0.262104 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035959 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023448 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028114 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.2291 % / 1.2789 % ||T1||/||T2|| : 8.0817 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 | | 0.982875 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027641 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027934 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.035103 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034892 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2567 % Double Excitation Contribution (+/-): 0.3766 % / 1.3667 % ||T1||/||T2|| : 7.5076 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 | | 0.969866 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034032 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028766 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.033328 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035046 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026483 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026406 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= 0.940280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531719 14.468803 2 0.721822 19.641772 3 0.940274 25.586168 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.562670720952383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7736 % Double Excitation Contribution (+/-): 0.2428 % / 0.9836 % ||T1||/||T2|| : 8.9742 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 | | 0.953965 | | 6 1 | 2 3 | 18 | | -0.262104 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035959 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023448 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028114 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.2291 % / 1.2789 % ||T1||/||T2|| : 8.0817 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 | | 0.982875 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027641 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027934 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.035103 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034892 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2568 % Double Excitation Contribution (+/-): 0.3766 % / 1.3667 % ||T1||/||T2|| : 7.5076 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 | | 0.969866 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034032 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028766 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.033328 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035046 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026483 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026406 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= 0.721822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531764 14.470024 2 0.721822 19.641779 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.781123002956676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7868 % Double Excitation Contribution (+/-): 0.2403 % / 0.9728 % ||T1||/||T2|| : 9.0238 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 | | 0.954074 | | 6 1 | 2 3 | 18 | | -0.261930 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035658 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023367 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028002 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027272 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.2262 % / 1.2623 % ||T1||/||T2|| : 8.1352 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 | | 0.982969 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027529 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027812 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034791 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034561 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531803 14.471083 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.971142605013270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2384 % / 0.9650 % ||T1||/||T2|| : 9.0608 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 | | 0.954159 | | 6 1 | 2 3 | 18 | | -0.261803 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035444 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023304 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027917 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027105 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 ******************************************************************************* -------------------------- 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= 0.953702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5843223043 15.9002187241 2 0.7294468792 19.8492592904 3 0.9491683129 25.8281836420 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.918622820738122 @@ 7 2 -107.773498245825635 @@ 7 3 -107.553776812125548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3213 % Double Excitation Contribution : 5.6787 % ||T1||/||T2|| : 4.0755 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 | | 0.943954 | | 7 1 | 2 3 | 18 | | -0.194408 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067680 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102985 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053341 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062539 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4659 % Double Excitation Contribution : 5.5341 % ||T1||/||T2|| : 4.1316 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 | | 0.963610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055491 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054717 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.069458 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067577 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.071293 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2155 % Double Excitation Contribution : 5.7845 % ||T1||/||T2|| : 4.0358 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 | | 0.961295 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058537 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056671 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050655 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067971 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057024 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065815 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.088439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048102 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= 0.949168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584321 15.900175 2 0.729446 19.849222 3 0.949173 25.828317 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.553771916419748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3213 % Double Excitation Contribution : 5.6787 % ||T1||/||T2|| : 4.0755 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 | | 0.943954 | | 7 1 | 2 3 | 18 | | -0.194408 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067680 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102985 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053341 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062539 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4659 % Double Excitation Contribution : 5.5341 % ||T1||/||T2|| : 4.1316 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 | | 0.963610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055491 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054717 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.069458 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067577 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.071293 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2171 % Double Excitation Contribution : 5.7829 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.961303 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058531 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056660 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050643 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067955 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057014 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065804 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.088418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048095 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= 0.729446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584348 15.900931 2 0.729471 19.849913 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.773474216804971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3896 % Double Excitation Contribution : 5.6104 % ||T1||/||T2|| : 4.1017 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 | | 0.944311 | | 7 1 | 2 3 | 18 | | -0.194341 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067052 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102140 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053113 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062293 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194309 Printed all double excitations greater than 0.047373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5417 % Double Excitation Contribution : 5.4583 % ||T1||/||T2|| : 4.1618 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 | | 0.964011 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055231 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054482 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.068762 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.066949 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.051920 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.070280 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070471 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046726 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584373 15.901585 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.918572602732326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4292 % Double Excitation Contribution : 5.5708 % ||T1||/||T2|| : 4.1171 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 | | 0.944514 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066696 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.101644 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052975 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062141 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.061880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047205 ******************************************************************************* -------------------------- 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= 0.944128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5317231224 14.4689221763 2 0.7218280874 19.6419414211 3 0.9402800218 25.5863209394 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.971222002639507 @@ 7 2 -107.781117037565949 @@ 7 3 -107.562665103169238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7736 % Double Excitation Contribution (+/-): 0.2428 % / 0.9836 % ||T1||/||T2|| : 8.9742 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 | | 0.953965 | | 7 1 | 2 3 | 18 | | -0.262104 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035959 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028114 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023448 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.2291 % / 1.2789 % ||T1||/||T2|| : 8.0817 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 | | 0.982875 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027934 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027641 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034892 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.035103 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2567 % Double Excitation Contribution (+/-): 0.3766 % / 1.3667 % ||T1||/||T2|| : 7.5076 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 | | 0.969866 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035046 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026483 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035356 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028766 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034032 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.033328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026406 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= 0.940280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531719 14.468803 2 0.721822 19.641772 3 0.940274 25.586168 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.562670720952354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7736 % Double Excitation Contribution (+/-): 0.2428 % / 0.9836 % ||T1||/||T2|| : 8.9742 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 | | 0.953965 | | 7 1 | 2 3 | 18 | | -0.262104 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035959 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028114 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023448 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.2291 % / 1.2789 % ||T1||/||T2|| : 8.0817 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 | | 0.982875 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027934 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027641 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034892 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.035103 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2568 % Double Excitation Contribution (+/-): 0.3766 % / 1.3667 % ||T1||/||T2|| : 7.5076 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 | | 0.969866 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035046 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026483 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035356 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028766 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034032 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.033328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026406 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= 0.721822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531764 14.470024 2 0.721822 19.641779 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.781123002956690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7868 % Double Excitation Contribution (+/-): 0.2403 % / 0.9728 % ||T1||/||T2|| : 9.0238 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 | | 0.954074 | | 7 1 | 2 3 | 18 | | -0.261930 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035658 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028002 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023367 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027272 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.2262 % / 1.2623 % ||T1||/||T2|| : 8.1352 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 | | 0.982969 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027812 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027529 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034561 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034791 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531803 14.471083 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.971142605013270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2384 % / 0.9650 % ||T1||/||T2|| : 9.0608 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 | | 0.954159 | | 7 1 | 2 3 | 18 | | -0.261803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035444 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027917 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023304 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027105 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 ******************************************************************************* -------------------------- 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= 1.227181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7522247341 20.4690762517 2 0.7563113437 20.5802785566 3 1.2228973437 33.2767294682 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.750720390921060 @@ 8 2 -107.746633781284103 @@ 8 3 -107.280047781335611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 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 | | -0.671006 | | 7 2 | 1 1 | 10 | | 0.671006 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011169 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011332 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006959 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.013072 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008498 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008952 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014955 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008952 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012500 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008334 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011332 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006959 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.013072 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014955 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008952 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008498 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008952 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012500 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011169 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008334 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007121 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007121 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019709 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010203 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019709 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010203 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007835 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007835 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012587 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012960 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011521 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014987 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008209 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008739 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007274 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007088 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018166 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008515 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018166 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.008003 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.008003 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009620 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009620 | | 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006970 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007697 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018932 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009589 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006970 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011825 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018932 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009589 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019709 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010203 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019709 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010203 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007835 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007835 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018166 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012587 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.008003 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012960 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011521 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014987 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008209 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008739 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007274 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007088 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008515 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018166 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.008003 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009620 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009620 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018932 | | 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006970 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018932 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009589 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006970 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007697 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009589 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011825 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011332 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006959 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026047 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009479 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009695 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008952 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017658 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.026047 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.013072 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014138 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011160 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010678 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007937 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034357 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.024512 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009243 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014230 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012500 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009892 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015936 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008791 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008952 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007355 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.014178 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006959 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017658 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.026047 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.013072 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014138 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011160 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026047 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009479 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009695 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008952 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011332 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034357 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015936 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008791 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008952 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010678 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007937 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009892 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.024512 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009243 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014230 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012500 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007355 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.014178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6020 % Double Excitation Contribution : 4.3980 % ||T1||/||T2|| : 4.6624 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 | | 0.670433 | | 7 2 | 1 1 | 10 | | 0.670433 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071217 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8244 % Double Excitation Contribution : 9.1756 % ||T1||/||T2|| : 3.1462 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 | | 0.760953 | | 6 3 | 2 1 | 19 | | 0.386289 | | 7 2 | 2 1 | 11 | | 0.386289 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.081768 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.065765 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.081768 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.065764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060582 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.222897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752226 20.469110 2 0.756316 20.580396 3 1.222905 33.276931 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.280040391482274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 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 | | -0.671006 | | 7 2 | 1 1 | 10 | | 0.671006 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011169 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011332 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006959 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.013072 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008498 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008952 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014955 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008952 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012500 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008334 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011332 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006959 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.013072 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014955 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008952 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008498 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008952 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012500 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011169 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008334 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007121 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007121 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019709 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010203 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019709 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010203 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007835 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007835 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012587 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012960 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011521 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014987 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008209 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008739 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007274 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007088 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018166 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008515 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018166 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.008003 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.008003 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009620 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009620 | | 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006970 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007697 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018932 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009589 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006970 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011825 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018932 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009589 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019709 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010203 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019709 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010203 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007835 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007835 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018166 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012587 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.008003 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012960 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011521 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014987 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008209 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008739 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007274 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007088 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008515 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018166 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.008003 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009620 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009620 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018932 | | 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006970 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018932 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009589 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006970 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007697 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009589 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011825 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011332 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006959 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026047 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009479 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009695 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008952 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017658 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.026047 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.013072 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014138 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011160 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010678 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007937 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034357 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.024512 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009243 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014230 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012500 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009892 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015936 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008791 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008952 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007355 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.014178 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006959 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017658 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.026047 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.013072 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014138 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011160 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026047 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009479 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009695 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008952 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011332 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034357 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015936 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008791 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008952 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010678 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007937 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009892 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.024512 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009243 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014230 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012500 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007355 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.014178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6020 % Double Excitation Contribution : 4.3980 % ||T1||/||T2|| : 4.6624 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 | | 0.670434 | | 7 2 | 1 1 | 10 | | 0.670434 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071216 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8244 % Double Excitation Contribution : 9.1756 % ||T1||/||T2|| : 3.1462 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 | | 0.760953 | | 6 3 | 2 1 | 19 | | 0.386292 | | 7 2 | 2 1 | 11 | | 0.386292 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.081769 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.065765 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.081770 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.065764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060583 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= 0.756316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752559 20.478172 2 0.756914 20.596667 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= 0.756914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752559 20.478166 2 0.756913 20.596653 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.746032027545738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0513 % Double Excitation Contribution : 2.9487 % ||T1||/||T2|| : 5.7370 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 | | -0.671236 | | 7 2 | 1 1 | 10 | | 0.671236 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011139 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011269 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006953 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012959 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008458 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008949 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014873 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008949 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012438 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008320 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011269 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006953 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012959 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014873 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008949 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008458 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008949 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012438 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011139 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008320 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019598 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010201 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019598 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010201 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007822 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007822 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012381 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012713 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011375 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014903 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008156 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008692 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007267 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006961 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018022 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008376 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018022 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007970 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007970 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009587 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009587 | | 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006959 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007586 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018826 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009561 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006959 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011775 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018826 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009561 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019598 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010201 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019598 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010201 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007822 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007822 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018022 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012381 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007970 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012713 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011375 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014903 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008156 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008692 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007267 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006961 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008376 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018022 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007970 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009587 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009587 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018826 | | 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006959 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018826 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009561 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006959 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007586 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009561 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011775 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011269 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006953 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.025394 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009456 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009666 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008949 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017141 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025326 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012959 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014028 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011138 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010545 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033637 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023838 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009106 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014153 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012438 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009760 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015872 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008768 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008949 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007345 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013994 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006953 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017141 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025326 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012959 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014028 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011138 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.025394 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009456 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009666 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008949 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011269 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033637 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015872 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008768 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008949 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010545 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007868 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009760 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023838 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009106 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014153 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012438 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007345 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.006869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7359 % Double Excitation Contribution : 4.2641 % ||T1||/||T2|| : 4.7383 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 | | 0.670939 | | 7 2 | 1 1 | 10 | | 0.670939 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068948 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041300 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.752559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752560 20.478210 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.750384725767020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0513 % Double Excitation Contribution : 2.9487 % ||T1||/||T2|| : 5.7370 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 | | -0.671236 | | 7 2 | 1 1 | 10 | | 0.671236 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011139 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011269 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006953 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012959 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008458 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008949 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014873 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008949 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012438 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008320 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011269 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006953 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012959 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014873 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008949 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008458 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008949 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012438 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011139 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008320 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019598 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010201 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019598 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010201 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007822 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007822 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012381 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012713 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011375 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014903 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008156 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008692 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007267 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006961 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018022 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008376 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018022 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007970 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007970 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009587 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009587 | | 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006959 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007586 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018826 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009561 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006959 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011775 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018826 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009561 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019598 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010201 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019598 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010201 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007822 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007822 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018022 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012381 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007970 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012713 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011375 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014903 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008156 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008692 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007267 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006961 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008376 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018022 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007970 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009587 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009587 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018826 | | 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006959 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018826 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009561 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006959 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007586 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009561 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011775 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011269 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006953 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.025394 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009456 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009666 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008949 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017141 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025326 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012959 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014028 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011138 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010545 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033637 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023838 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009106 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014153 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012438 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009760 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015872 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008768 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008949 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007345 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013994 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006953 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017141 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025326 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012959 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014028 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011138 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.025394 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009456 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009666 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008949 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011269 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033637 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015872 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008768 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008949 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010545 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007868 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009760 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023838 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009106 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014153 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012438 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007345 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.006869 ******************************************************************************* -------------------------- 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= 1.166084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7216688080 19.6376072068 2 0.7471763454 20.3317026075 3 1.0781058833 29.3367534088 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.781276317014786 @@ 8 2 -107.755768779607408 @@ 8 3 -107.424839241741722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1902 % Double Excitation Contribution (+/-): 0.1712 % / 0.6386 % ||T1||/||T2|| : 11.0676 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 | | 0.669018 | | 6 3 | 2 1 | 19 | | -0.211888 | | 7 2 | 1 1 | 10 | | 0.669018 | | 7 2 | 2 1 | 11 | | -0.211888 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005148 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004377 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004068 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005484 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004150 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004377 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009743 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005484 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005308 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004068 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004041 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005148 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004150 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003691 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003691 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009978 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005136 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006262 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004720 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004340 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006194 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005174 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005907 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007387 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004092 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004376 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008875 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004037 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008474 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006948 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005549 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004953 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003801 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005902 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007025 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003880 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005446 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009100 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004643 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006262 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004720 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009978 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005136 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004340 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008875 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006194 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004037 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005174 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005907 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007387 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004092 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004376 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004953 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009100 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004643 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008474 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006948 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005549 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003801 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005902 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007025 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003880 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005446 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004244 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005844 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004824 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012543 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004699 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004737 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004568 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007247 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.008069 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008156 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012366 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006545 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004405 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006872 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004378 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005340 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005199 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004039 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016656 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011466 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004417 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006957 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006344 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004698 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004235 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006257 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004256 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004708 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007086 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007247 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.008069 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.008156 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012366 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006545 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004405 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006872 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004378 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005340 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009743 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012543 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004699 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005308 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004737 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004568 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004235 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004244 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005844 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004824 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016656 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006257 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004256 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005199 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004039 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004698 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004041 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011466 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004417 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006957 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006344 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004708 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.003599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6558 % Double Excitation Contribution (+/-): 0.2111 % / 1.1331 % ||T1||/||T2|| : 8.5672 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 | | 0.675966 | | 7 2 | 1 1 | 10 | | -0.675966 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037052 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1562 % Double Excitation Contribution (+/-): 0.9745 % / 85.8693 % ||T1||/||T2|| : 0.3892 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 | | -0.343960 | | 8 1 | 1 3 | 7 | | 0.103735 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.599315 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.599315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.072543 Printed all double excitations greater than 0.186380 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721705 19.638583 2 0.747304 20.335165 3 1.080209 29.393985 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721706 19.638608 2 0.747304 20.335169 3 1.080167 29.392828 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.422778556520626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1937 % Double Excitation Contribution (+/-): 0.1702 % / 0.6361 % ||T1||/||T2|| : 11.0917 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 | | 0.669039 | | 6 3 | 2 1 | 19 | | -0.211854 | | 7 2 | 1 1 | 10 | | 0.669039 | | 7 2 | 2 1 | 11 | | -0.211854 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005145 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004371 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004064 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005478 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004149 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004371 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009689 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005478 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005306 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004064 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004039 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005145 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004149 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003687 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003687 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009966 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005135 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006253 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004719 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004337 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006175 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005155 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005894 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007379 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004087 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004373 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003592 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008859 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004033 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008421 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006925 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005539 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004949 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003794 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005895 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007016 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003876 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005442 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009088 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004639 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006253 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004719 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009966 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005135 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004337 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008859 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006175 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004033 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005155 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005894 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007379 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004087 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004373 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003592 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004949 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009088 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004639 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008421 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006925 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005539 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003794 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005895 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007016 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003876 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005442 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004239 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005838 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004821 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012481 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004696 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004735 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004568 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007195 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.008026 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008103 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012302 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006533 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004398 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006862 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004377 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005339 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005183 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004033 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016587 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011410 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004404 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006951 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006337 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004685 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004219 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006252 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004254 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004692 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007066 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007195 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.008026 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.008103 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012302 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006533 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004398 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006862 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004377 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005339 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009689 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012481 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004696 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005306 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004735 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004568 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004219 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004239 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005838 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004821 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016587 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006252 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004254 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005183 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004033 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004685 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004039 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011410 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004404 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006951 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006337 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004692 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.003592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.2098 % / 1.1254 % ||T1||/||T2|| : 8.5963 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 | | 0.676004 | | 7 2 | 1 1 | 10 | | -0.676004 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036794 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5346 % Double Excitation Contribution (+/-): 0.9692 % / 85.4962 % ||T1||/||T2|| : 0.3956 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 | | -0.349362 | | 8 1 | 1 3 | 7 | | 0.103540 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.597681 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.597681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.073579 Printed all double excitations greater than 0.185974 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= 0.747304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721854 19.642655 2 0.747742 20.347085 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= 0.747742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721854 19.642658 2 0.747742 20.347085 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.755203501249113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2054 % Double Excitation Contribution (+/-): 0.1671 % / 0.6276 % ||T1||/||T2|| : 11.1733 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 | | 0.669090 | | 6 3 | 2 1 | 19 | | -0.211802 | | 7 2 | 1 1 | 10 | | 0.669090 | | 7 2 | 2 1 | 11 | | -0.211802 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005135 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004350 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004054 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005458 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004146 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004350 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009520 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005458 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005296 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004054 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004029 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005135 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004146 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003675 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003675 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009924 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005133 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006224 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004718 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004329 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006110 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005085 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005847 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007349 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004072 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004357 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003590 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008807 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004018 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008243 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006843 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005507 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004936 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003770 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005873 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006985 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003865 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005425 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009049 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004626 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006224 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004718 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009924 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005133 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004329 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008807 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006110 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004018 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005085 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005847 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007349 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004072 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004357 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003590 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004936 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009049 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004626 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008243 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006843 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005507 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003770 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005873 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006985 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003865 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005425 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004221 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005815 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004807 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012280 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004684 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004726 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004566 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007029 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.007879 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007924 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012082 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006492 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004372 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006828 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004371 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005332 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005141 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004013 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016362 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011210 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004355 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006928 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006312 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004649 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004173 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006235 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004246 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004642 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007007 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007029 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007879 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007924 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012082 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006492 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004372 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006828 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004371 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005332 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009520 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012280 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004684 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005296 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004726 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004566 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004173 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004221 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005815 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004807 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016362 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006235 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004246 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005141 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004013 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004649 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004029 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011210 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004355 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006928 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006312 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004642 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.2059 % / 1.1005 % ||T1||/||T2|| : 8.6918 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 | | 0.676127 | | 7 2 | 1 1 | 10 | | -0.676127 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035968 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721867 19.642992 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.781078419252140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2061 % Double Excitation Contribution (+/-): 0.1669 % / 0.6271 % ||T1||/||T2|| : 11.1783 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 | | 0.669094 | | 6 3 | 2 1 | 19 | | -0.211797 | | 7 2 | 1 1 | 10 | | 0.669094 | | 7 2 | 2 1 | 11 | | -0.211797 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005135 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004348 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004052 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005455 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004146 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004348 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009510 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005455 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005294 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004052 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004028 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005135 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004146 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003674 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003674 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009920 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005133 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006221 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004717 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004329 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006107 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005082 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005844 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007348 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004072 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004355 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003589 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008805 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004018 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008236 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006841 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005507 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004935 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003768 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005871 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006983 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003864 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005425 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009047 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004626 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006221 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004717 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009920 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005133 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004329 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008805 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006107 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004018 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005082 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005844 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007348 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004072 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004355 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003589 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004935 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009047 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004626 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008236 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006841 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005507 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003768 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005871 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006983 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003864 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005425 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004219 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005813 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004804 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012268 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004682 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004725 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004566 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007022 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.007871 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007916 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012071 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006491 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004370 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006825 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004370 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005331 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005136 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004011 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016349 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011201 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004352 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006926 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006311 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004641 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004168 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006233 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004245 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004637 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007002 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007022 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007871 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007916 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012071 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006491 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004370 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006825 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004370 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005331 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009510 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012268 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004682 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005294 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004725 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004566 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004168 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004219 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005813 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004804 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016349 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006233 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004245 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005136 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004011 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004641 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004028 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011201 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004352 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006926 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006311 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004637 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003564 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.1321093206 Total MP2 energy: -108.4805784575 Total CC2 energy: -108.4820257160 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7327484 | 19.93910 | 160819.679 | 96.07 | | ^1Ag | 2 | 0.7599247 | 20.67860 | 166784.188 | 97.06 | | ^1Ag | 3 | 0.8173718 | 22.24182 | 179392.370 | 95.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6543737 | 17.80641 | 143618.415 | 99.38 | | ^3Ag | 2 | 0.7182193 | 19.54374 | 157630.922 | 98.80 | | ^3Ag | 3 | 0.8070019 | 21.95964 | 177116.447 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6271314 | 17.06511 | 137639.441 | 96.58 | | ^1B3u | 2 | 0.7343193 | 19.98184 | 161164.459 | 96.40 | | ^1B3u | 3 | 0.9073661 | 24.69069 | 199143.840 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5333082 | 14.51205 | 117047.615 | 99.23 | | ^3B3u | 2 | 0.7169019 | 19.50789 | 157341.770 | 98.94 | | ^3B3u | 3 | 0.8935945 | 24.31594 | 196121.327 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6271314 | 17.06511 | 137639.441 | 96.58 | | ^1B2u | 2 | 0.7343193 | 19.98184 | 161164.459 | 96.40 | | ^1B2u | 3 | 0.9073661 | 24.69069 | 199143.840 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5333082 | 14.51205 | 117047.615 | 99.23 | | ^3B2u | 2 | 0.7169019 | 19.50789 | 157341.770 | 98.94 | | ^3B2u | 3 | 0.8935945 | 24.31594 | 196121.327 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9265874 | 25.21373 | 203362.424 | 97.25 | | ^1B1g | 2 | 0.9304879 | 25.31986 | 204218.485 | 97.35 | | ^1B1g | 3 | 1.2359030 | 33.63063 | 271249.352 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9125157 | 24.83082 | 200274.047 | 99.19 | | ^3B1g | 2 | 0.9318511 | 25.35696 | 204517.668 | 99.11 | | ^3B1g | 3 | 1.2180485 | 33.14478 | 267330.735 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7112032 | 19.35282 | 156091.062 | 96.72 | | ^1B1u | 2 | 0.7360491 | 20.02891 | 161544.103 | 95.89 | | ^1B1u | 3 | 0.8157796 | 22.19849 | 179042.935 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6518369 | 17.73739 | 143061.668 | 99.44 | | ^3B1u | 2 | 0.6976504 | 18.98403 | 153116.569 | 99.43 | | ^3B1u | 3 | 0.7218863 | 19.64352 | 158435.723 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5879874 | 15.99995 | 129048.326 | 96.53 | | ^1B2g | 2 | 0.7322878 | 19.92656 | 160718.590 | 96.68 | | ^1B2g | 3 | 0.9572386 | 26.04779 | 210089.580 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5342427 | 14.53748 | 117252.727 | 99.16 | | ^3B2g | 2 | 0.7250233 | 19.72889 | 159124.221 | 99.04 | | ^3B2g | 3 | 0.9472668 | 25.77644 | 207901.026 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5879874 | 15.99995 | 129048.326 | 96.53 | | ^1B3g | 2 | 0.7322878 | 19.92656 | 160718.590 | 96.68 | | ^1B3g | 3 | 0.9572386 | 26.04779 | 210089.580 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5342427 | 14.53748 | 117252.727 | 99.16 | | ^3B3g | 2 | 0.7250233 | 19.72889 | 159124.221 | 99.04 | | ^3B3g | 3 | 0.9472668 | 25.77644 | 207901.026 | 98.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7584193 | 20.63764 | 166453.803 | 97.96 | | ^1Au | 2 | 0.7665184 | 20.85803 | 168231.343 | 97.66 | | ^1Au | 3 | 1.2357692 | 33.62699 | 271219.994 | 96.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7268023 | 19.77730 | 159514.658 | 99.42 | | ^3Au | 2 | 0.7585147 | 20.64023 | 166474.725 | 99.25 | | ^3Au | 3 | 1.2082921 | 32.87930 | 265189.453 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7492773364 2 ^1Ag -107.7221010329 3 ^1Ag -107.6646539275 1 ^3Ag -107.8276520641 2 ^3Ag -107.7638063833 3 ^3Ag -107.6750237963 1 ^1B3u -107.8548942744 2 ^1B3u -107.7477064043 3 ^1B3u -107.5746596108 1 ^3B3u -107.9487175370 2 ^3B3u -107.7651238574 3 ^3B3u -107.5884311923 1 ^1B2u -107.8548942744 2 ^1B2u -107.7477064043 3 ^1B2u -107.5746596108 1 ^3B2u -107.9487175370 2 ^3B2u -107.7651238574 3 ^3B2u -107.5884311923 1 ^1B1g -107.5554383268 2 ^1B1g -107.5515378233 3 ^1B1g -107.2461227188 1 ^3B1g -107.5695100062 2 ^3B1g -107.5501746485 3 ^3B1g -107.2639772534 1 ^1B1u -107.7708225001 2 ^1B1u -107.7459766197 3 ^1B1u -107.6662460703 1 ^3B1u -107.8301887896 2 ^3B1u -107.7843752889 3 ^3B1u -107.7601394381 1 ^1B2g -107.8940382724 2 ^1B2g -107.7497379314 3 ^1B2g -107.5247871494 1 ^3B2g -107.9477829796 2 ^3B2g -107.7570024122 3 ^3B2g -107.5347589335 1 ^1B3g -107.8940382724 2 ^1B3g -107.7497379314 3 ^1B3g -107.5247871494 1 ^3B3g -107.9477829796 2 ^3B3g -107.7570024122 3 ^3B3g -107.5347589335 1 ^1Au -107.7236063806 2 ^1Au -107.7155073111 3 ^1Au -107.2462564858 1 ^3Au -107.7552234494 2 ^3Au -107.7235110515 3 ^3Au -107.2737336537 Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4820257160 Total CCSD energy: -108.4929771739 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7330698 | 19.94785 | 160890.233 | 95.25 | | ^1Ag | 2 | 0.7556998 | 20.56364 | 165856.929 | 95.90 | | ^1Ag | 3 | 0.8203157 | 22.32193 | 180038.484 | 94.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6522918 | 17.74976 | 143161.506 | 99.21 | | ^3Ag | 2 | 0.7177862 | 19.53196 | 157535.867 | 98.64 | | ^3Ag | 3 | 0.8117804 | 22.08967 | 178165.200 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6231909 | 16.95789 | 136774.582 | 95.10 | | ^1B3u | 2 | 0.7314906 | 19.90487 | 160543.619 | 95.39 | | ^1B3u | 3 | 0.9028270 | 24.56717 | 198147.626 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5312625 | 14.45639 | 116598.646 | 99.02 | | ^3B3u | 2 | 0.7138311 | 19.42433 | 156667.807 | 98.71 | | ^3B3u | 3 | 0.8885810 | 24.17952 | 195020.984 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6231909 | 16.95789 | 136774.582 | 95.10 | | ^1B2u | 2 | 0.7314906 | 19.90487 | 160543.619 | 95.39 | | ^1B2u | 3 | 0.9028270 | 24.56717 | 198147.626 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5312625 | 14.45639 | 116598.646 | 99.02 | | ^3B2u | 2 | 0.7138311 | 19.42433 | 156667.807 | 98.71 | | ^3B2u | 3 | 0.8885810 | 24.17952 | 195020.984 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9198722 | 25.03100 | 201888.605 | 96.26 | | ^1B1g | 2 | 0.9229173 | 25.11386 | 202556.927 | 96.24 | | ^1B1g | 3 | 1.1736827 | 31.93753 | 257593.576 | 21.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9057946 | 24.64792 | 198798.925 | 98.93 | | ^3B1g | 2 | 0.9244275 | 25.15495 | 202888.376 | 98.83 | | ^3B1g | 3 | 1.2109465 | 32.95153 | 265772.043 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7074523 | 19.25076 | 155267.826 | 95.44 | | ^1B1u | 2 | 0.7358588 | 20.02374 | 161502.338 | 94.92 | | ^1B1u | 3 | 0.8188707 | 22.28261 | 179721.348 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6491749 | 17.66495 | 142477.421 | 99.29 | | ^3B1u | 2 | 0.6926876 | 18.84899 | 152027.353 | 99.29 | | ^3B1u | 3 | 0.7211730 | 19.62412 | 158279.177 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5852547 | 15.92559 | 128448.560 | 95.37 | | ^1B2g | 2 | 0.7296818 | 19.85565 | 160146.649 | 95.53 | | ^1B2g | 3 | 0.9537022 | 25.95156 | 209313.435 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5325033 | 14.49015 | 116870.971 | 98.99 | | ^3B2g | 2 | 0.7216467 | 19.63700 | 158383.131 | 98.78 | | ^3B2g | 3 | 0.9441280 | 25.69103 | 207212.150 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5852547 | 15.92559 | 128448.560 | 95.37 | | ^1B3g | 2 | 0.7296818 | 19.85565 | 160146.649 | 95.53 | | ^1B3g | 3 | 0.9537022 | 25.95156 | 209313.435 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5325033 | 14.49015 | 116870.971 | 98.99 | | ^3B3g | 2 | 0.7216467 | 19.63700 | 158383.131 | 98.78 | | ^3B3g | 3 | 0.9441280 | 25.69103 | 207212.150 | 98.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7545338 | 20.53191 | 165601.032 | 97.43 | | ^1Au | 2 | 0.7598250 | 20.67589 | 166762.310 | 96.48 | | ^1Au | 3 | 1.2271809 | 33.39329 | 269335.065 | 94.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7227725 | 19.66764 | 158630.222 | 99.32 | | ^3Au | 2 | 0.7508618 | 20.43199 | 164795.110 | 98.93 | | ^3Au | 3 | 1.1660840 | 31.73076 | 255925.856 | 59.59 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7599073265 2 ^1Ag -107.7372773943 3 ^1Ag -107.6726614734 1 ^3Ag -107.8406853528 2 ^3Ag -107.7751909420 3 ^3Ag -107.6811967837 1 ^1B3u -107.8697863179 2 ^1B3u -107.7614866171 3 ^1B3u -107.5901501540 1 ^3B3u -107.9617146491 2 ^3B3u -107.7791461140 3 ^3B3u -107.6043961832 1 ^1B2u -107.8697863179 2 ^1B2u -107.7614866171 3 ^1B2u -107.5901501540 1 ^3B2u -107.9617146491 2 ^3B2u -107.7791461140 3 ^3B2u -107.6043961832 1 ^1B1g -107.5731049965 2 ^1B1g -107.5700598966 3 ^1B1g -107.3192944708 1 ^3B1g -107.5871826153 2 ^3B1g -107.5685497072 3 ^3B1g -107.2820306357 1 ^1B1u -107.7855248989 2 ^1B1u -107.7571183715 3 ^1B1u -107.6741064520 1 ^3B1u -107.8438022704 2 ^3B1u -107.8002895783 3 ^3B1u -107.7718041713 1 ^1B2g -107.9077224654 2 ^1B2g -107.7632953432 3 ^1B2g -107.5392749828 1 ^3B2g -107.9604738422 2 ^3B2g -107.7713305222 3 ^3B2g -107.5488491432 1 ^1B3g -107.9077224654 2 ^1B3g -107.7632953432 3 ^1B3g -107.5392749828 1 ^3B3g -107.9604738422 2 ^3B3g -107.7713305222 3 ^3B3g -107.5488491432 1 ^1Au -107.7384433483 2 ^1Au -107.7331521760 3 ^1Au -107.2657963121 1 ^3Au -107.7702046945 2 ^3Au -107.7421153989 3 ^3Au -107.3268931613 Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4929771739 Total CC3 energy: -108.5029451250 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7310883 | 19.89392 | 160455.324 | 94.01 | | ^1Ag | 2 | 0.7541865 | 20.52246 | 165524.800 | 95.14 | | ^1Ag | 3 | 0.8181551 | 22.26313 | 179564.292 | 93.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6514583 | 17.72708 | 142978.579 | 99.05 | | ^3Ag | 2 | 0.7170099 | 19.51083 | 157365.478 | 98.30 | | ^3Ag | 3 | 0.8098061 | 22.03594 | 177731.893 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6224560 | 16.93789 | 136613.302 | 94.07 | | ^1B3u | 2 | 0.7301947 | 19.86961 | 160259.220 | 94.30 | | ^1B3u | 3 | 0.8988825 | 24.45984 | 197281.908 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5315354 | 14.46381 | 116658.531 | 98.84 | | ^3B3u | 2 | 0.7131707 | 19.40636 | 156522.884 | 98.41 | | ^3B3u | 3 | 0.8853425 | 24.09140 | 194310.223 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6224560 | 16.93789 | 136613.302 | 94.07 | | ^1B2u | 2 | 0.7301947 | 19.86961 | 160259.220 | 94.30 | | ^1B2u | 3 | 0.8988825 | 24.45984 | 197281.908 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5315354 | 14.46381 | 116658.531 | 98.84 | | ^3B2u | 2 | 0.7131707 | 19.40636 | 156522.884 | 98.41 | | ^3B2u | 3 | 0.8853425 | 24.09140 | 194310.223 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9164636 | 24.93824 | 201140.516 | 95.41 | | ^1B1g | 2 | 0.9195650 | 25.02264 | 201821.180 | 95.33 | | ^1B1g | 3 | 1.0850771 | 29.52645 | 238146.897 | 3.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9029197 | 24.56970 | 198167.968 | 98.67 | | ^3B1g | 2 | 0.9211497 | 25.06576 | 202168.993 | 98.53 | | ^3B1g | 3 | 1.0667601 | 29.02802 | 234126.784 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7061219 | 19.21456 | 154975.851 | 94.56 | | ^1B1u | 2 | 0.7339406 | 19.97154 | 161081.339 | 93.65 | | ^1B1u | 3 | 0.8175026 | 22.24538 | 179421.084 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6489697 | 17.65936 | 142432.378 | 99.16 | | ^3B1u | 2 | 0.6917731 | 18.82410 | 151826.645 | 99.17 | | ^3B1u | 3 | 0.7204923 | 19.60559 | 158129.772 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5843725 | 15.90159 | 128254.943 | 94.43 | | ^1B2g | 2 | 0.7294709 | 19.84991 | 160100.357 | 94.54 | | ^1B2g | 3 | 0.9491732 | 25.82832 | 208319.438 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5318025 | 14.47108 | 116717.161 | 98.80 | | ^3B2g | 2 | 0.7218221 | 19.64178 | 158421.643 | 98.51 | | ^3B2g | 3 | 0.9402744 | 25.58617 | 206366.376 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5843725 | 15.90159 | 128254.943 | 94.43 | | ^1B3g | 2 | 0.7294709 | 19.84991 | 160100.357 | 94.54 | | ^1B3g | 3 | 0.9491732 | 25.82832 | 208319.438 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5318025 | 14.47108 | 116717.161 | 98.80 | | ^3B3g | 2 | 0.7218221 | 19.64178 | 158421.643 | 98.51 | | ^3B3g | 3 | 0.9402744 | 25.58617 | 206366.376 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7525604 | 20.47821 | 165167.915 | 97.05 | | ^1Au | 2 | 0.7569131 | 20.59665 | 166123.222 | 95.74 | | ^1Au | 3 | 1.2229047 | 33.27693 | 268396.563 | 90.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7218667 | 19.64299 | 158431.428 | 99.21 | | ^3Au | 2 | 0.7477416 | 20.34708 | 164110.316 | 98.69 | | ^3Au | 3 | 1.0801666 | 29.39283 | 237069.157 | 13.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7718568678 2 ^1Ag -107.7487586364 3 ^1Ag -107.6847900023 1 ^3Ag -107.8514867771 2 ^3Ag -107.7859352433 3 ^3Ag -107.6931390290 1 ^1B3u -107.8804891156 2 ^1B3u -107.7727503832 3 ^1B3u -107.6040626034 1 ^3B3u -107.9714097432 2 ^3B3u -107.7897743834 3 ^3B3u -107.6176025968 1 ^1B2u -107.8804891156 2 ^1B2u -107.7727503832 3 ^1B2u -107.6040626034 1 ^3B2u -107.9714097432 2 ^3B2u -107.7897743834 3 ^3B2u -107.6176025968 1 ^1B1g -107.5864814906 2 ^1B1g -107.5833801608 3 ^1B1g -107.4178680139 1 ^3B1g -107.6000254163 2 ^3B1g -107.5817954086 3 ^3B1g -107.4361849938 1 ^1B1u -107.7968231865 2 ^1B1u -107.7690045335 3 ^1B1u -107.6854425067 1 ^3B1u -107.8539754525 2 ^3B1u -107.8111720246 3 ^3B1u -107.7824528654 1 ^1B2g -107.9185726027 2 ^1B2g -107.7734742168 3 ^1B2g -107.5537719164 1 ^3B2g -107.9711426050 2 ^3B2g -107.7811230030 3 ^3B2g -107.5626707210 1 ^1B3g -107.9185726027 2 ^1B3g -107.7734742168 3 ^1B3g -107.5537719164 1 ^3B3g -107.9711426050 2 ^3B3g -107.7811230030 3 ^3B3g -107.5626707210 1 ^1Au -107.7503847258 2 ^1Au -107.7460320275 3 ^1Au -107.2800403915 1 ^3Au -107.7810784193 2 ^3Au -107.7552035012 3 ^3Au -107.4227785565 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6843.274 2083.077 Date and time (Linux) : Wed Oct 9 09:06:47 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 54 minutes 4 seconds Total wall time used in DALTON: 34 minutes 43 seconds Date and time (Linux) : Wed Oct 9 09:06:47 2019 Host name : nazare014.cluster