************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:30:29 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.400 ******************************************************************* *********** 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 1.20000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:30:29 2019 Host name : nazare086.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.662418975 2.30D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012174 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.883743233 4.06D-01 -2.21D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006259 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.891401200 8.69D-02 -7.66D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009667 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.892035613 1.87D-02 -6.34D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008967 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.892070542 3.27D-03 -3.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009118 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.892071706 3.32D-04 -1.16D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009095 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.892071714 2.66D-05 -8.38D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009098 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.892071714 3.86D-06 -6.62D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009097 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.892071714 5.02D-07 -1.56D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.892071714266 5.02D-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 -15.73721643 -1.35323408 -0.61411048 0.39228773 0.56367011 1.06162878 1.63324285 1.98469605 2.91480379 3.80574491 4.28158801 4.74647414 5.66481155 6.53864418 8.49264198 11.58156339 2 B3u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952 4.03958202 5.18036161 5.45479318 3 B2u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952 4.03958202 5.18036161 5.45479318 4 B1g 1.06162878 3.80574491 4.74647414 5 B1u -15.73566852 -0.83098193 0.38239497 0.64976885 0.85942455 1.44896130 1.79982114 2.05393609 4.42404363 4.58904160 4.80131743 5.01999036 6.22240874 9.40720545 11.91005385 13.59448892 6 B2g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324 4.97180883 5.84769818 6.24940495 7 B3g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324 4.97180883 5.84769818 6.24940495 8 Au 1.44896130 4.80131743 5.01999036 E(LUMO) : 0.08347545 au (symmetry 7) - E(HOMO) : -0.54911997 au (symmetry 2) ------------------------------------------ gap : 0.63259542 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.892071714266 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.308738380932 @ Final gradient norm: 0.000000502384 Date and time (Linux) : Wed Oct 9 09:30:29 2019 Host name : nazare086.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 0.7046 -0.0148 0.0070 0.0290 0.0425 -0.0000 -0.2763 2 N :s -0.0092 0.6150 0.2533 -0.1995 0.1180 -0.0000 -1.4307 3 N :s 0.0030 0.0019 -0.0105 -0.5654 0.0385 0.0000 0.7964 4 N :s 0.0003 -0.1066 0.1685 2.2358 0.0465 0.0000 -1.3553 5 N :pz -0.0044 -0.2603 0.6843 -0.1357 -0.0174 0.0000 0.1997 6 N :pz 0.0032 0.0304 -0.0395 -0.0691 -0.9483 -0.0000 -0.7280 7 N :pz 0.0013 0.0643 -0.0660 -0.0012 1.1957 0.0000 0.6389 8 N :dxx 0.0007 -0.0022 0.0018 -0.0612 -0.0064 0.0053 0.1044 9 N :dyy 0.0007 -0.0022 0.0018 -0.0612 -0.0064 -0.0053 0.1044 10 N :dzz 0.0010 0.0100 -0.0109 -0.0690 0.0235 0.0000 0.1061 11 N :dxx 0.0014 -0.0040 -0.0043 -0.4157 0.0387 -0.3168 0.8614 12 N :dyy 0.0014 -0.0040 -0.0043 -0.4157 0.0387 0.3168 0.8614 13 N :dzz 0.0013 0.0118 -0.0207 -0.4380 0.0252 0.0000 0.2503 14 N :fxxz -0.0002 0.0002 -0.0001 -0.0036 0.0627 0.0050 0.0376 15 N :fyyz -0.0002 0.0002 -0.0001 -0.0036 0.0627 -0.0050 0.0376 16 N :fzzz -0.0001 -0.0033 0.0030 0.0071 0.0627 -0.0000 0.0408 Orbital 8 9 10 11 12 13 1 N :s 0.5349 0.1077 -0.0000 0.0809 0.0000 -0.1302 2 N :s 2.4807 0.4841 -0.0000 0.4978 0.0000 -0.5212 3 N :s -0.4805 0.0472 0.0000 -0.2228 -0.0000 0.0962 4 N :s -0.0263 -0.3231 -0.0000 0.2806 -0.0000 0.2018 5 N :pz 0.7324 -2.8430 0.0000 -0.8219 -0.0000 -0.3363 6 N :pz -1.4755 4.1181 -0.0000 0.5581 0.0000 3.6888 7 N :pz 0.4005 0.3924 0.0000 0.0235 -0.0000 -0.5826 8 N :dxx -0.0811 -0.0121 0.0330 0.1383 -0.4103 0.1476 9 N :dyy -0.0811 -0.0121 -0.0330 0.1383 0.4103 0.1476 10 N :dzz -0.0715 0.0049 0.0000 -0.4145 -0.0000 -0.2720 11 N :dxx -0.2621 0.0471 -0.0627 -0.3094 0.1830 -0.0887 12 N :dyy -0.2621 0.0471 0.0627 -0.3094 -0.1830 -0.0887 13 N :dzz -0.8489 -0.1851 0.0000 0.1025 -0.0000 0.2387 14 N :fxxz 0.0907 -0.2094 -0.3214 -0.0779 -0.0208 -0.4722 15 N :fyyz 0.0907 -0.2094 0.3214 -0.0779 0.0208 -0.4722 16 N :fzzz 0.0804 -0.3368 -0.0000 0.0914 0.0000 -0.5926 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386 2 N :px -0.0158 -1.0799 0.3002 4.7743 -0.4000 0.0000 -0.4731 3 N :px 0.0041 0.8416 -0.1364 0.4287 0.1167 0.0000 0.0548 4 N :dxz -0.0135 0.0065 0.0078 0.0123 -0.3875 -0.0000 0.7626 5 N :dxz -0.0380 0.0689 0.6087 0.0881 0.2481 0.0000 -0.3820 6 N :fxxx 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078 7 N :fxyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078 8 N :fxzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819 Orbital 8 1 N :px -0.8589 2 N :px 4.7548 3 N :px -0.2167 4 N :dxz 0.0121 5 N :dxz 0.0300 6 N :fxxx -0.7055 7 N :fxyy -0.7055 8 N :fxzz -0.5908 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386 2 N :py -0.0158 -1.0799 0.3002 4.7743 -0.4000 -0.0000 -0.4731 3 N :py 0.0041 0.8416 -0.1364 0.4287 0.1167 -0.0000 0.0548 4 N :dyz -0.0135 0.0065 0.0078 0.0123 -0.3875 0.0000 0.7626 5 N :dyz -0.0380 0.0689 0.6087 0.0881 0.2481 -0.0000 -0.3820 6 N :fxxy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078 7 N :fyyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078 8 N :fyzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819 Orbital 8 1 N :py -0.8589 2 N :py 4.7548 3 N :py -0.2167 4 N :dyz 0.0121 5 N :dyz 0.0300 6 N :fxxy -0.7055 7 N :fyyy -0.7055 8 N :fyzz -0.5908 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0106 -0.0659 0.8206 2 N :dxy 0.6336 0.1254 -0.3661 3 N :fxyz -0.0099 0.6428 0.0416 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7036 0.0027 -0.0099 -0.0427 0.0821 -0.0000 -0.1183 2 N :s -0.0133 0.6838 -0.3987 -0.0592 0.6671 -0.0000 -0.7730 3 N :s 0.0037 0.0107 -0.1511 -0.6674 0.7552 0.0000 0.9268 4 N :s -0.0024 0.0127 -2.3249 5.8844 -10.4057 -0.0000 -0.4058 5 N :pz -0.0049 0.2792 0.1750 -0.6190 -0.6220 -0.0000 -0.7687 6 N :pz 0.0085 -0.0267 0.0410 -0.1325 0.2305 0.0000 -0.7853 7 N :pz 0.0033 -0.0292 2.2370 -1.3663 4.4775 -0.0000 -0.7223 8 N :dxx 0.0008 0.0022 -0.0240 -0.0620 0.0714 0.0077 0.1078 9 N :dyy 0.0008 0.0022 -0.0240 -0.0620 0.0714 -0.0077 0.1078 10 N :dzz 0.0009 -0.0010 -0.0048 -0.0703 0.0605 0.0000 0.0903 11 N :dxx 0.0017 0.0055 -0.0723 -0.4851 0.6807 -0.4147 0.5522 12 N :dyy 0.0017 0.0055 -0.0723 -0.4851 0.6807 0.4147 0.5522 13 N :dzz 0.0003 0.0018 -0.2837 -0.5608 0.1196 0.0000 1.5893 14 N :fxxz -0.0004 0.0012 0.0075 0.0136 -0.0153 -0.0034 -0.0092 15 N :fyyz -0.0004 0.0012 0.0075 0.0136 -0.0153 0.0034 -0.0092 16 N :fzzz -0.0003 0.0009 0.0246 0.0028 0.0522 0.0000 -0.0615 Orbital 8 9 10 11 12 1 N :s 0.3736 -0.0386 -0.0365 0.0000 0.0000 2 N :s 1.9574 -0.1501 -0.3718 -0.0000 0.0000 3 N :s -0.9961 0.5332 -0.3443 0.0000 0.0000 4 N :s 7.5978 -0.4261 -2.3992 -0.0000 -0.0000 5 N :pz -0.5275 2.3062 -0.7413 -0.0000 0.0000 6 N :pz -0.0343 -3.8699 0.8549 0.0000 -0.0000 7 N :pz -2.7716 -0.8161 1.7836 -0.0000 0.0000 8 N :dxx -0.1138 0.0337 -0.1717 0.3592 -0.2182 9 N :dyy -0.1138 0.0337 -0.1717 -0.3592 0.2182 10 N :dzz -0.1158 0.0409 0.1611 0.0000 0.0000 11 N :dxx -1.1422 0.2912 0.1480 -0.1690 0.2164 12 N :dyy -1.1422 0.2912 0.1480 0.1690 -0.2164 13 N :dzz -0.1445 0.7982 -1.0466 0.0000 0.0000 14 N :fxxz -0.0242 -0.0941 0.0530 -0.1945 -0.3645 15 N :fyyz -0.0242 -0.0941 0.0530 0.1945 0.3645 16 N :fzzz -0.0549 0.2712 0.4051 0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333 2 N :px -0.1104 -1.0474 0.3696 5.1263 0.0000 -0.3616 5.3551 3 N :px 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518 4 N :dxz 0.0088 0.0151 -0.0339 0.0003 0.0000 0.8059 0.2729 5 N :dxz 0.0093 -0.1037 1.3535 -0.4272 -0.0000 -0.9863 -0.1748 6 N :fxxx 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763 7 N :fxyy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763 8 N :fxzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670 Orbital 8 1 N :px 1.5344 2 N :px -4.1550 3 N :px -0.3387 4 N :dxz 0.1407 5 N :dxz 1.0700 6 N :fxxx 0.5225 7 N :fxyy 0.5225 8 N :fxzz -0.3351 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333 2 N :py -0.1104 -1.0474 0.3696 5.1263 -0.0000 -0.3616 5.3551 3 N :py 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518 4 N :dyz 0.0088 0.0151 -0.0339 0.0003 -0.0000 0.8059 0.2729 5 N :dyz 0.0093 -0.1037 1.3535 -0.4272 0.0000 -0.9863 -0.1748 6 N :fxxy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763 7 N :fyyy 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763 8 N :fyzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670 Orbital 8 1 N :py 1.5344 2 N :py -4.1550 3 N :py -0.3387 4 N :dyz 0.1407 5 N :dyz 1.0700 6 N :fxxy 0.5225 7 N :fyyy 0.5225 8 N :fyzz -0.3351 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0155 -0.7183 0.4364 2 N :dxy 0.8293 0.3380 -0.4329 3 N :fxyz 0.0068 0.3889 0.7290 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:30:29 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7372 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7357 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.3236455090422652 Iter. 1: Coupled cluster CC2 energy : -109.3229729057192827 Iter. 2: Coupled cluster CC2 energy : -109.3351328917150340 Iter. 3: Coupled cluster CC2 energy : -109.3377209180342504 Iter. 4: Coupled cluster CC2 energy : -109.3376496528020851 Iter. 5: Coupled cluster CC2 energy : -109.3376555734927820 Iter. 6: Coupled cluster CC2 energy : -109.3376606282235741 Iter. 7: Coupled cluster CC2 energy : -109.3376609334338951 Iter. 8: Coupled cluster CC2 energy : -109.3376608666212917 Iter. 9: Coupled cluster CC2 energy : -109.3376607982170441 Iter. 10: Coupled cluster CC2 energy : -109.3376608026879921 CC2 energy converged to within 0.10D-07 is -109.337660802688 Final 2-norm of the CC vector function: 3.09637578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total MP2 energy: -109.3236455090 Total CC2 energy: -109.3376608027 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6473316058 17.6147890377 2 0.7768133415 21.1381662945 3 0.7866396333 21.4055532959 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.690329196850726 @@ 1 2 -108.560847461206876 @@ 1 3 -108.551021169409537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8046 % Double Excitation Contribution : 6.1954 % ||T1||/||T2|| : 3.8911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.958482 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7672 % Double Excitation Contribution : 8.2328 % ||T1||/||T2|| : 3.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.316093 | | 3 3 | 1 1 | 34 | | -0.316093 | | 5 5 | 1 1 | 41 | | 0.829108 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.062522 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.059023 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122640 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.059023 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5288 % Double Excitation Contribution : 7.4712 % ||T1||/||T2|| : 3.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.803392 | | 2 2 | 1 1 | 27 | | 0.294862 | | 3 3 | 1 1 | 34 | | 0.294862 | | 5 5 | 1 1 | 41 | | 0.304848 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.093714 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.093714 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.100020 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.100020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192384 Printed all double excitations greater than 0.054667 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6113075587 16.6345248495 2 0.7339027558 19.9705098603 3 0.7717372842 21.0000397497 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.726353244014575 @@ 1 2 -108.603758046908240 @@ 1 3 -108.565923518483075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0066 % Double Excitation Contribution (+/-): 0.7131 % / 1.2803 % ||T1||/||T2|| : 7.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.970370 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.039770 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.039770 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032154 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052663 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2982 % Double Excitation Contribution (+/-): 0.6849 % / 1.0169 % ||T1||/||T2|| : 7.6002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.342961 | | 2 2 | 1 1 | 27 | | -0.418651 | | 3 3 | 1 1 | 34 | | -0.418651 | | 5 5 | 1 1 | 41 | | -0.682670 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.032244 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.042331 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.032244 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.042331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.5268 % / 0.8480 % ||T1||/||T2|| : 8.4699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.598438 | | 2 2 | 1 1 | 27 | | 0.502395 | | 3 3 | 1 1 | 34 | | 0.502395 | | 5 5 | 1 1 | 41 | | -0.317945 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.036264 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025004 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4863459785 13.2341472788 2 0.6787422064 18.4695149566 3 0.7548467367 20.5404245726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851314824228922 @@ 2 2 -108.658918596334814 @@ 2 3 -108.582814065965692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2339 % Double Excitation Contribution : 10.7661 % ||T1||/||T2|| : 2.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.931330 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.189119 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152643 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.086688 | | 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.073863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6527 % Double Excitation Contribution : 3.3473 % ||T1||/||T2|| : 5.3736 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 | 15 | | 0.980260 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068110 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048212 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.044324 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.040457 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.047824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5919 % Double Excitation Contribution : 6.4081 % ||T1||/||T2|| : 3.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.959370 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.073954 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.062445 | | 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.100853 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3981444798 10.8340624100 2 0.6530350675 17.7699881230 3 0.7465879881 20.3156925916 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.939516322921037 @@ 2 2 -108.684625735236025 @@ 2 3 -108.591072814554579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7728 % Double Excitation Contribution (+/-): 0.5704 % / 1.6567 % ||T1||/||T2|| : 6.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.974518 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051270 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.050905 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067773 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034148 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.030530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.3090 % / 0.6772 % ||T1||/||T2|| : 10.0199 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 | 15 | | 0.974483 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023348 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.021100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution (+/-): 0.7083 % / 1.6454 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.969829 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036429 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038143 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.035092 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.036446 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048978 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4863459785 13.2341472788 2 0.6787422064 18.4695149566 3 0.7548467367 20.5404245726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851314824228922 @@ 3 2 -108.658918596334814 @@ 3 3 -108.582814065965721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2339 % Double Excitation Contribution : 10.7661 % ||T1||/||T2|| : 2.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.931330 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152643 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.189119 | | 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.073863 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.086688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6527 % Double Excitation Contribution : 3.3473 % ||T1||/||T2|| : 5.3736 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 | 18 | | 0.980260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068110 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048212 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.040457 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.044324 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.047824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5919 % Double Excitation Contribution : 6.4081 % ||T1||/||T2|| : 3.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.959370 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.062445 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.073954 | | 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099930 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.100853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3981444798 10.8340624100 2 0.6530350675 17.7699881230 3 0.7465879881 20.3156925916 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.939516322921037 @@ 3 2 -108.684625735236025 @@ 3 3 -108.591072814554593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7728 % Double Excitation Contribution (+/-): 0.5704 % / 1.6567 % ||T1||/||T2|| : 6.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.974518 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067773 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051270 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.030530 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034148 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.050905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.3090 % / 0.6772 % ||T1||/||T2|| : 10.0199 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 | 18 | | 0.974483 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023348 | | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.021100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution (+/-): 0.7083 % / 1.6454 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.969829 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036429 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038143 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.035092 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.036446 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049837 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7868687243 21.4117871808 2 0.7923839405 21.5618638477 3 1.2070835668 32.8464147101 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.550792078350241 @@ 4 2 -108.545276862151766 @@ 4 3 -108.130577235875379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1997 % Double Excitation Contribution : 5.8003 % ||T1||/||T2|| : 4.0299 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 | 14 | | 0.684610 | | 3 2 | 1 1 | 7 | | 0.684568 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.072077 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.051182 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.060878 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.061084 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.072081 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061089 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.060884 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194113 Printed all double excitations greater than 0.048168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7951 % Double Excitation Contribution : 5.2049 % ||T1||/||T2|| : 4.2676 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 | 14 | | 0.686855 | | 3 2 | 1 1 | 7 | | -0.686822 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.061684 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.051635 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.055045 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.061684 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.061688 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061688 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055046 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194726 Printed all double excitations greater than 0.045629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7196 % Double Excitation Contribution : 11.2804 % ||T1||/||T2|| : 2.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.935703 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.182188 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.086962 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.076309 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.086971 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.076314 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094748 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.188382 Printed all double excitations greater than 0.067173 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7770755589 21.1453015922 2 0.7925284045 21.5657949119 3 1.2027881569 32.7295306612 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.560585243833145 @@ 4 2 -108.545132398198319 @@ 4 3 -108.134872645764418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.2350 % / 1.1413 % ||T1||/||T2|| : 8.4652 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 | 14 | | 0.700485 | | 3 2 | 1 1 | 7 | | 0.700476 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.030346 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.027659 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.024942 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.030347 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.024943 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3763 % Double Excitation Contribution (+/-): 0.2446 % / 1.3791 % ||T1||/||T2|| : 7.7838 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 | 14 | | -0.699680 | | 3 2 | 1 1 | 7 | | 0.699710 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.037081 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.031279 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.025805 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.037081 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.025806 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.031278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3496 % Double Excitation Contribution (+/-): 0.5472 % / 4.1032 % ||T1||/||T2|| : 4.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.944494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.091038 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.077767 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.091067 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077774 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.046037 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.046037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043130 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3150410166 8.5727021447 2 0.4846219553 13.1872342224 3 0.6378973582 17.3580701002 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.022619786086054 @@ 5 2 -108.853038847382166 @@ 5 3 -108.699763444497520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5602 % Double Excitation Contribution : 2.4398 % ||T1||/||T2|| : 6.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692055 | | 7 3 | 1 1 | 37 | | -0.692055 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035076 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035076 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035554 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.035554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1083 % Double Excitation Contribution : 2.8917 % ||T1||/||T2|| : 5.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.249381 | | 5 1 | 2 2 | 16 | | 0.273988 | | 6 2 | 1 1 | 29 | | 0.625256 | | 7 3 | 1 1 | 37 | | 0.625256 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034466 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034466 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036373 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2487 % Double Excitation Contribution : 5.7513 % ||T1||/||T2|| : 4.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.936574 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058707 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065476 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101094 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.194164 Printed all double excitations greater than 0.047964 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2090945893 5.6897532049 2 0.2519082672 6.8547726440 3 0.5873908650 15.9837185086 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.128566213416022 @@ 5 2 -109.085752535503275 @@ 5 3 -108.750269937700097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.1786 % / 0.3586 % ||T1||/||T2|| : 13.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.691587 | | 7 3 | 1 1 | 37 | | 0.691587 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003513 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003504 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003504 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003513 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003099 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005697 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005782 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003284 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003170 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003099 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003170 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005697 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005782 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003284 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006113 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004086 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011115 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006196 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004073 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.002978 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004479 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.002986 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003811 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003868 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004536 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013173 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003069 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.002986 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003811 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003868 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004536 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003391 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003309 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007655 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011115 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011528 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006196 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004452 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004073 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009350 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.002945 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.002978 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004698 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013173 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006113 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004086 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003069 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004479 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004107 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003544 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004107 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003544 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003267 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002996 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005002 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004705 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004705 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009354 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003533 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009354 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003533 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003214 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003961 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004061 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006761 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003752 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003326 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003207 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009427 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007351 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003855 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004598 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004007 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009427 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008011 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003207 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003697 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003267 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002996 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005002 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009354 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004705 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003533 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009354 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003533 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003961 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003214 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004705 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009427 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003207 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003326 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004061 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006761 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003752 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008011 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003207 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007351 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003855 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004598 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004007 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009427 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003697 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.002986 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.002986 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007655 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011528 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004452 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009350 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.002945 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004698 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003391 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4311 % Double Excitation Contribution (+/-): 0.1378 % / 0.4311 % ||T1||/||T2|| : 13.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.694513 | | 7 3 | 1 1 | 37 | | 0.694513 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003169 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003543 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003543 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003169 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003051 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005602 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006049 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003256 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003325 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003051 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003325 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005602 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006049 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003256 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006294 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004107 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008397 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013568 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004737 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011164 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003325 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005326 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004318 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003137 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003636 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004081 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004705 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013475 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003197 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003804 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003137 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003636 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004081 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004705 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003804 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.010511 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008397 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007440 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013568 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004369 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004737 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011164 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003285 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003325 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005326 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013475 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006294 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004107 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003197 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003759 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003476 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003759 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003476 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003304 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005006 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003045 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004364 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009324 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003548 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003663 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003328 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004134 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.004075 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006984 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003858 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.003489 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003830 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003141 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009103 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003858 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008224 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004170 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003864 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005072 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004345 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003913 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003650 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003304 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005006 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003663 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004364 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003045 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009324 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003548 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004134 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003328 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003913 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003489 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004075 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006984 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004170 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003858 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003830 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003858 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003141 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008224 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003864 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005072 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004345 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009103 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003650 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004859 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004715 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003672 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004666 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004835 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004859 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004715 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010511 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007440 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004369 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003285 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003672 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004666 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.003017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2388 % Double Excitation Contribution (+/-): 0.5962 % / 1.1650 % ||T1||/||T2|| : 7.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.937918 | | 5 1 | 2 2 | 16 | | -0.239028 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048764 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048764 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.037069 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.037069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026542 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2786869768 7.5834584003 2 0.6694706993 18.2172244154 3 0.8486702574 23.0934924415 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.058973825879022 @@ 6 2 -108.668190103407696 @@ 6 3 -108.488990545293646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7100 % Double Excitation Contribution : 5.2900 % ||T1||/||T2|| : 4.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.962209 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.122140 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.046000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8895 % Double Excitation Contribution : 3.1105 % ||T1||/||T2|| : 5.5811 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 | 17 | | 0.942526 | | 5 2 | 2 1 | 18 | | -0.200112 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.040929 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.047932 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.039100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3223 % Double Excitation Contribution : 4.6777 % ||T1||/||T2|| : 4.5142 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 | 17 | | 0.225066 | | 5 2 | 2 1 | 18 | | 0.909302 | | 5 2 | 3 1 | 19 | | 0.237812 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.046576 | | 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.071832 | | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045724 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.084634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375302122 6.4635258664 2 0.6310449129 17.1716055785 3 0.8187682224 22.2798166774 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.100130590461021 @@ 6 2 -108.706615889795017 @@ 6 3 -108.518892580332945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.4247 % / 0.9610 % ||T1||/||T2|| : 8.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.980597 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.037549 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048899 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.037429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2111 % Double Excitation Contribution (+/-): 0.2045 % / 0.5844 % ||T1||/||T2|| : 11.2146 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 | 17 | | 0.904166 | | 5 2 | 2 1 | 18 | | -0.293635 | | 5 2 | 3 1 | 19 | | -0.249220 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.018275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4025 % Double Excitation Contribution (+/-): 0.4426 % / 1.1549 % ||T1||/||T2|| : 7.8485 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 | 17 | | 0.340376 | | 5 2 | 2 1 | 18 | | 0.773405 | | 5 2 | 3 1 | 19 | | 0.208419 | | 6 1 | 1 1 | 1 | | 0.340019 | | 6 1 | 2 2 | 10 | | 0.313090 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.027482 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.032661 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030018 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.027850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025278 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2786869768 7.5834584003 2 0.6694706993 18.2172244154 3 0.8486702574 23.0934924415 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.058973825879022 @@ 7 2 -108.668190103407696 @@ 7 3 -108.488990545293646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7100 % Double Excitation Contribution : 5.2900 % ||T1||/||T2|| : 4.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.962209 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100043 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.122140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.046000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8895 % Double Excitation Contribution : 3.1105 % ||T1||/||T2|| : 5.5811 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 | 20 | | 0.942526 | | 5 3 | 2 1 | 21 | | -0.200112 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.040929 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.039100 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.047932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3223 % Double Excitation Contribution : 4.6777 % ||T1||/||T2|| : 4.5142 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 | 20 | | 0.225066 | | 5 3 | 2 1 | 21 | | 0.909302 | | 5 3 | 3 1 | 22 | | 0.237812 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.084634 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.046576 | | 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.071832 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375302122 6.4635258664 2 0.6310449129 17.1716055785 3 0.8187682224 22.2798166774 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.100130590461021 @@ 7 2 -108.706615889795017 @@ 7 3 -108.518892580332931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.4247 % / 0.9610 % ||T1||/||T2|| : 8.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.980597 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.037429 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048899 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2111 % Double Excitation Contribution (+/-): 0.2045 % / 0.5844 % ||T1||/||T2|| : 11.2146 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 | 20 | | 0.904166 | | 5 3 | 2 1 | 21 | | -0.293635 | | 5 3 | 3 1 | 22 | | -0.249220 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.018275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4025 % Double Excitation Contribution (+/-): 0.4426 % / 1.1549 % ||T1||/||T2|| : 7.8485 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 | 20 | | 0.340376 | | 5 3 | 2 1 | 21 | | 0.773405 | | 5 3 | 3 1 | 22 | | 0.208419 | | 7 1 | 1 1 | 1 | | 0.340019 | | 7 1 | 2 2 | 10 | | 0.313090 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030018 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.027850 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.032661 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.027482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025278 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910639457 7.9202528571 2 0.3150411401 8.5727055041 3 0.9237267096 25.1358824002 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.046596856950785 @@ 8 2 -109.022619662627875 @@ 8 3 -108.413934093078808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9676 % Double Excitation Contribution : 2.0324 % ||T1||/||T2|| : 6.9428 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 | 15 | | 0.691944 | | 7 2 | 1 1 | 7 | | -0.691936 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006345 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006346 | | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007088 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007088 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.011176 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.012299 | | 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | 0.006459 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.011176 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.012300 | | 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | -0.006460 | | 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | 0.005841 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009546 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.023449 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.019835 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.008551 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.007374 | | 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006004 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006767 | | 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | -0.005841 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019940 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024211 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009635 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.007374 | | 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006004 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006767 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009813 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012363 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006514 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.006296 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011619 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.007289 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006483 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011619 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.007288 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006483 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012363 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006514 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.006296 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007084 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009547 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019939 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024211 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009634 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.007374 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.023450 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.019836 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.008552 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.007374 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009812 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007608 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007084 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007608 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.006732 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006200 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.010362 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019700 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.009663 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007253 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.019700 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007253 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008658 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.005805 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.009663 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007709 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007709 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008467 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008467 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006004 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.019521 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006440 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006004 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019521 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006440 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007516 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.006732 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006199 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.010362 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.009663 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.009663 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.019699 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007253 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019700 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007253 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008658 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.005805 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006004 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006004 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007709 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008467 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006440 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007709 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008467 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019522 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.019522 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006440 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007516 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009546 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011313 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007374 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013589 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006938 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.007374 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014333 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005912 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009812 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.007525 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009779 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009026 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009547 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006938 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.007374 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011313 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007374 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005913 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009812 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.007525 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009779 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009026 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014333 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.005703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5602 % Double Excitation Contribution : 2.4398 % ||T1||/||T2|| : 6.3236 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 | 15 | | 0.692053 | | 7 2 | 1 1 | 7 | | 0.692058 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.035551 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.035552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5281 % Double Excitation Contribution : 5.4719 % ||T1||/||T2|| : 4.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.680485 | | 7 2 | 2 1 | 8 | | 0.680557 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.062478 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.074185 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.074193 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.062471 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.052829 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.052823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194451 Printed all double excitations greater than 0.046784 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2519082995 6.8547735238 2 0.2889969093 7.8640059336 3 0.9157093760 24.9177196553 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.085752503171392 @@ 8 2 -109.048663893419047 @@ 8 3 -108.421951426678064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4311 % Double Excitation Contribution (+/-): 0.1378 % / 0.4310 % ||T1||/||T2|| : 13.2205 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 | 15 | | 0.694510 | | 7 2 | 1 1 | 7 | | 0.694517 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003168 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003168 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003543 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003543 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006049 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003256 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005602 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006049 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003256 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003138 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009942 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009118 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004242 | | 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.003051 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.003325 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011930 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010744 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004603 | | 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.003051 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.003325 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004421 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003061 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006009 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003461 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003232 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006009 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003285 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003461 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003232 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004421 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003061 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003476 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003138 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010511 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011931 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007440 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010745 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004370 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004602 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009941 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009117 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004242 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003476 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003759 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003304 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005006 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009324 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003548 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003044 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003663 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003328 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004133 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004365 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004075 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006984 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.003488 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003858 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004169 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008224 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003864 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005071 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003858 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009103 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003913 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004666 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.004345 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003830 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003141 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003650 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003304 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005006 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003044 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004365 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003663 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009324 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003548 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004133 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003328 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.003488 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004075 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006984 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003858 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003858 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004169 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003830 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008223 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003864 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005072 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.004344 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003913 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004666 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009103 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003141 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003650 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004858 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004715 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004386 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003896 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004964 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003378 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003672 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006932 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004835 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003636 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004081 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004705 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004318 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004858 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004715 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010510 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007440 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003377 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004370 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003672 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004385 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003896 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004835 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003636 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004081 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004705 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004318 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006933 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003284 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.003017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2474 % Double Excitation Contribution (+/-): 0.1688 % / 0.5839 % ||T1||/||T2|| : 11.4833 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 | 15 | | -0.696345 | | 7 2 | 1 1 | 7 | | 0.696370 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.017715 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.017715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5659 % Double Excitation Contribution (+/-): 0.2802 % / 1.1540 % ||T1||/||T2|| : 8.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.691366 | | 7 2 | 2 1 | 8 | | 0.691362 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.026333 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.032129 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.032129 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.026333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023951 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3376608026879921 Iter. 1: Coupled cluster CCSD energy : -109.2744464123008044 Iter. 2: Coupled cluster CCSD energy : -109.2953173402728879 Iter. 3: Coupled cluster CCSD energy : -109.2989737488797743 Iter. 4: Coupled cluster CCSD energy : -109.3008836211489410 Iter. 5: Coupled cluster CCSD energy : -109.3012217152435284 Iter. 6: Coupled cluster CCSD energy : -109.3012806339365284 Iter. 7: Coupled cluster CCSD energy : -109.3012969767080591 Iter. 8: Coupled cluster CCSD energy : -109.3012991621370276 Iter. 9: Coupled cluster CCSD energy : -109.3012989484882524 Iter. 10: Coupled cluster CCSD energy : -109.3012990429106566 Iter. 11: Coupled cluster CCSD energy : -109.3012990129098654 Iter. 12: Coupled cluster CCSD energy : -109.3012990464666814 Iter. 13: Coupled cluster CCSD energy : -109.3012990400080895 CCSD energy converged to within 0.10D-07 is -109.301299040008 Final 2-norm of the CC vector function: 7.91566169D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3376608027 Total CCSD energy: -109.3012990400 +--------------------------------------------+ ! 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: 6915 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 0.5332336746 14.5100263925 2 0.6540278069 17.7970019378 3 0.7010551506 19.0766810560 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.768065365435859 @@ 1 2 -108.647271233099374 @@ 1 3 -108.600243889382838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7529 % Double Excitation Contribution : 98.2471 % ||T1||/||T2|| : 0.1336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.033017 | | 2 2 | 1 1 | 27 | | 0.077879 | | 2 2 | 2 1 | 28 | | -0.027962 | | 3 3 | 1 1 | 34 | | 0.077879 | | 3 3 | 2 1 | 35 | | -0.027962 | | 5 5 | 1 1 | 41 | | -0.041135 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375420 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375420 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.760785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.026479 Printed all double excitations greater than 0.198239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6456 % Double Excitation Contribution : 9.3544 % ||T1||/||T2|| : 3.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.940759 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092834 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092834 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.096731 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.096731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7993 % Double Excitation Contribution : 93.2007 % ||T1||/||T2|| : 0.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.107764 | | 1 1 | 2 2 | 15 | | 0.098897 | | 2 2 | 1 1 | 27 | | -0.133810 | | 3 3 | 1 1 | 34 | | -0.133810 | | 5 5 | 1 1 | 41 | | 0.090646 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.276615 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.239144 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.276615 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.530079 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.267784 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.530079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.052151 Printed all double excitations greater than 0.193081 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.6189378469 16.8421555546 2 0.7084345478 19.2774846684 3 0.7413391176 20.1728635584 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.682361193088184 @@ 1 2 -108.592864492185910 @@ 1 3 -108.559959922426387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3698 % Double Excitation Contribution (+/-): 0.3414 % / 1.2888 % ||T1||/||T2|| : 7.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.966106 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.026187 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045470 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5498 % Double Excitation Contribution (+/-): 13.6832 % / 1.7670 % ||T1||/||T2|| : 2.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.587314 | | 3 3 | 1 1 | 34 | | -0.587314 | | 5 5 | 1 1 | 41 | | -0.289064 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.355693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.183902 Printed all double excitations greater than 0.078613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0475 % Double Excitation Contribution (+/-): 4.6741 % / 2.2783 % ||T1||/||T2|| : 3.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.547439 | | 5 5 | 1 1 | 41 | | -0.739209 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.199866 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.059617 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.059617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.4624207900 12.5831097821 2 0.6546271353 17.8133104937 3 0.6604081391 17.9706196075 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.838878250052758 @@ 2 2 -108.646671904678854 @@ 2 3 -108.640890900941486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5776 % Double Excitation Contribution : 25.4224 % ||T1||/||T2|| : 1.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.850429 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.367921 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.164596 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.199055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.172717 Printed all double excitations greater than 0.100841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5576 % Double Excitation Contribution : 55.4424 % ||T1||/||T2|| : 0.8965 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 | 15 | | 0.549719 | | 6 5 | 1 1 | 31 | | -0.351628 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.450327 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.516105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.133503 Printed all double excitations greater than 0.148919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5283 % Double Excitation Contribution : 16.4717 % ||T1||/||T2|| : 2.2519 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 | 15 | | 0.902227 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.110676 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.195460 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.251225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.182788 Printed all double excitations greater than 0.081171 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3901440060 10.6163584441 2 0.5702789497 15.5180796076 3 0.6328784292 17.2214980952 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.911155034022570 @@ 2 2 -108.731020090290784 @@ 2 3 -108.668420610808155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1756 % Double Excitation Contribution (+/-): 0.2045 % / 2.6199 % ||T1||/||T2|| : 5.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.969994 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047714 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.095964 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034558 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034815 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9658 % Double Excitation Contribution (+/-): 14.4060 % / 79.6282 % ||T1||/||T2|| : 0.2519 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 | 15 | | -0.103382 | | 2 1 | 1 2 | 8 | | 0.197250 | | 2 1 | 2 2 | 9 | | -0.053023 | | 6 5 | 1 1 | 31 | | 0.051278 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583433 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.364372 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.625579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.048850 Printed all double excitations greater than 0.193942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8361 % Double Excitation Contribution (+/-): 4.1830 % / 6.9808 % ||T1||/||T2|| : 2.8209 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 | 15 | | 0.929471 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.192706 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193774 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.086272 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.188506 Printed all double excitations greater than 0.066825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.4624207900 12.5831097821 2 0.6546271353 17.8133104937 3 0.6604081391 17.9706196075 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.838878250052773 @@ 3 2 -108.646671904678854 @@ 3 3 -108.640890900941486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5776 % Double Excitation Contribution : 25.4224 % ||T1||/||T2|| : 1.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.850429 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.164596 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.367921 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.199055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.172717 Printed all double excitations greater than 0.100841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5576 % Double Excitation Contribution : 55.4424 % ||T1||/||T2|| : 0.8965 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 | 18 | | 0.549719 | | 7 5 | 1 1 | 31 | | -0.351628 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.450327 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.516105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.133503 Printed all double excitations greater than 0.148919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5283 % Double Excitation Contribution : 16.4717 % ||T1||/||T2|| : 2.2519 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 | 18 | | 0.902227 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.110676 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.251225 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.195460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.182788 Printed all double excitations greater than 0.081171 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3901440060 10.6163584441 2 0.5702789497 15.5180796076 3 0.6328784292 17.2214980952 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.911155034022570 @@ 3 2 -108.731020090290784 @@ 3 3 -108.668420610808170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1756 % Double Excitation Contribution (+/-): 0.2045 % / 2.6199 % ||T1||/||T2|| : 5.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.969994 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.095964 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047714 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034815 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034558 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9658 % Double Excitation Contribution (+/-): 14.4060 % / 79.6282 % ||T1||/||T2|| : 0.2519 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 | 18 | | -0.103382 | | 3 1 | 1 2 | 8 | | 0.197250 | | 3 1 | 2 2 | 9 | | -0.053023 | | 7 5 | 1 1 | 31 | | 0.051278 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583433 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.364372 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.625579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.048850 Printed all double excitations greater than 0.193942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8361 % Double Excitation Contribution (+/-): 4.1830 % / 6.9808 % ||T1||/||T2|| : 2.8209 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 | 18 | | 0.929471 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193774 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.192706 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111987 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.086272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.188506 Printed all double excitations greater than 0.066825 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.5964632289 16.2305900887 2 0.6708562838 18.2549280880 3 0.6790045177 18.4766528113 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.704835811109206 @@ 4 2 -108.630442756213270 @@ 4 3 -108.622294522312771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0211 % Double Excitation Contribution : 99.9789 % ||T1||/||T2|| : 0.0145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.010274 | | 3 2 | 5 1 | 11 | | -0.010274 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486766 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486761 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486760 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.002906 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1767 % Double Excitation Contribution : 80.8233 % ||T1||/||T2|| : 0.4871 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 | 14 | | -0.301436 | | 3 2 | 1 1 | 7 | | -0.301436 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.272253 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532077 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.219445 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532077 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.219445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.087583 Printed all double excitations greater than 0.179804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3249 % Double Excitation Contribution : 98.6751 % ||T1||/||T2|| : 0.1159 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 | 14 | | -0.078584 | | 3 2 | 1 1 | 7 | | -0.078584 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.314253 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.592614 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.314253 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.592614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.023021 Printed all double excitations greater than 0.198671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.5323632130 14.4863399285 2 0.5907146116 16.0741622542 3 0.6637509917 18.0615832540 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.768935826995190 @@ 4 2 -108.710584428427580 @@ 4 3 -108.637548048341756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6437 % Double Excitation Contribution (+/-): 0.0815 % / 99.2748 % ||T1||/||T2|| : 0.0805 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 | 14 | | -0.053847 | | 3 2 | 1 1 | 7 | | -0.053847 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492117 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.472509 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492117 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.472509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.016046 Printed all double excitations greater than 0.199355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0429 % Double Excitation Contribution (+/-): 0.2071 % / 96.7501 % ||T1||/||T2|| : 0.1772 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 | 14 | | 0.119221 | | 3 2 | 1 1 | 7 | | -0.119221 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.503523 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.449450 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.503523 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.449450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.034888 Printed all double excitations greater than 0.196934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8871 % Double Excitation Contribution (+/-): 0.7749 % / 97.3379 % ||T1||/||T2|| : 0.1387 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 | 14 | | 0.093522 | | 3 2 | 1 1 | 7 | | -0.093522 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.260757 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.027474 Printed all double excitations greater than 0.198104 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.2870645015 7.8114224423 2 0.4820451802 13.1171166060 3 0.6486958185 17.6519111529 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.014234538548408 @@ 5 2 -108.819253859769788 @@ 5 3 -108.652603221496406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0925 % Double Excitation Contribution : 3.9075 % ||T1||/||T2|| : 4.9590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686080 | | 7 3 | 1 1 | 37 | | -0.686080 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.046641 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.040355 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.040355 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.046641 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053053 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049281 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.053053 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4112 % Double Excitation Contribution : 3.5888 % ||T1||/||T2|| : 5.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.257935 | | 5 1 | 2 2 | 16 | | 0.300529 | | 6 2 | 1 1 | 29 | | 0.611283 | | 7 3 | 1 1 | 37 | | 0.611283 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050574 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9185 % Double Excitation Contribution : 6.0815 % ||T1||/||T2|| : 3.9298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.920986 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.056387 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060472 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.058422 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080873 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049321 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.1722789641 4.6879490833 2 0.2236348363 6.0854134520 3 0.5856892422 15.9374149977 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.129020075912891 @@ 5 2 -109.077664203756555 @@ 5 3 -108.715609797786996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4161 % Double Excitation Contribution (+/-): 0.1617 % / 0.4222 % ||T1||/||T2|| : 13.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.691033 | | 7 3 | 1 1 | 37 | | 0.691033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003818 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003606 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003606 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003818 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005315 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005704 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003085 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003100 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003100 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005315 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005704 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003085 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006475 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003479 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005164 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003142 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003552 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004572 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004128 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004942 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009063 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003142 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003552 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004572 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004128 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004942 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003155 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006886 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006475 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010964 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003911 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008825 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004188 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009063 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005164 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003479 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003641 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003641 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003505 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005911 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003579 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006482 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003377 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006482 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003477 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011147 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003367 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003856 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011147 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003856 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003310 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004709 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003393 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004279 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003131 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004618 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003128 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006322 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003405 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003224 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003121 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003424 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011612 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011748 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004168 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003684 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005641 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005743 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011612 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003224 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007923 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003424 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003617 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004729 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003505 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005911 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011147 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003131 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004618 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006482 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003377 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003477 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003856 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003579 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011147 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003367 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003856 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004709 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003393 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003310 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004279 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006482 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003224 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011612 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003424 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003121 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003128 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006322 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003405 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003224 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007923 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003424 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011748 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003684 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005641 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005743 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011612 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004168 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003617 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004729 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003142 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003142 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006886 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010964 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003911 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008825 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004188 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.0949 % / 0.5532 % ||T1||/||T2|| : 12.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.693863 | | 7 3 | 1 1 | 37 | | 0.693863 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003592 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003888 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003888 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003592 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005299 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005733 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005299 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005733 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011916 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015332 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005356 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012209 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003459 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005138 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004946 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003470 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004489 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004141 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004953 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008541 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003725 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003582 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004489 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004141 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004953 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003470 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003725 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003582 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004013 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011916 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003923 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015332 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005356 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012209 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003459 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005138 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008541 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004946 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003710 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003422 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003710 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003422 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003661 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003533 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005829 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003601 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006176 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003415 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003278 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011396 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003397 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003932 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003927 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003564 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004483 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003533 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004291 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003486 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004561 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006191 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003314 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003884 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003369 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011463 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004549 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.012222 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004225 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005036 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003580 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005900 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005981 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003452 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004126 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003363 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004674 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003661 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003533 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005829 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003927 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003486 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004561 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006176 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003415 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003278 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003601 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011396 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003397 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003932 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004483 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003533 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003564 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004291 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003452 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004126 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006191 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005036 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003314 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003884 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004549 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003369 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012222 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005900 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005981 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011463 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004225 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003363 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004674 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005053 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006304 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003373 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005909 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004882 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004705 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006951 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003265 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005053 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006304 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003373 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004013 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005909 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003923 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003265 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004882 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004705 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1253 % Double Excitation Contribution (+/-): 0.2814 % / 1.5933 % ||T1||/||T2|| : 7.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.914591 | | 5 1 | 2 2 | 16 | | -0.292137 | | 5 1 | 3 2 | 17 | | -0.219483 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040902 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040902 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.039219 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.039219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027384 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.2733165438 7.4373214831 2 0.6441619552 17.5285384552 3 0.7712756040 20.9874767912 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.027982496250957 @@ 6 2 -108.657137084851456 @@ 6 3 -108.530023436045184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1709 % Double Excitation Contribution : 5.8291 % ||T1||/||T2|| : 4.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.958933 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.140497 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085927 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3062 % Double Excitation Contribution : 5.6938 % ||T1||/||T2|| : 4.0698 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 | 17 | | 0.914259 | | 5 2 | 2 1 | 18 | | -0.226663 | | 5 2 | 3 1 | 19 | | -0.194679 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101438 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058831 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9210 % Double Excitation Contribution : 52.0790 % ||T1||/||T2|| : 0.9592 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 | 17 | | 0.171328 | | 6 1 | 1 1 | 1 | | -0.628668 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522339 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.178630 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.138450 Printed all double excitations greater than 0.144332 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2274858691 6.1902053851 2 0.6056145726 16.4796108190 3 0.7487174948 20.3736394159 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.073813170956498 @@ 6 2 -108.695684467377163 @@ 6 3 -108.552581545200638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7020 % Double Excitation Contribution (+/-): 0.2330 % / 1.0650 % ||T1||/||T2|| : 8.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979735 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032206 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050545 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7622 % Double Excitation Contribution (+/-): 0.1676 % / 1.0701 % ||T1||/||T2|| : 8.9326 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 | 17 | | 0.888178 | | 5 2 | 2 1 | 18 | | -0.322057 | | 5 2 | 3 1 | 19 | | -0.264256 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.040946 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5853 % Double Excitation Contribution (+/-): 7.0941 % / 49.3206 % ||T1||/||T2|| : 0.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.181824 | | 6 1 | 1 1 | 1 | | 0.602131 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.381639 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.251450 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.529732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.132038 Printed all double excitations greater than 0.150219 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.2733165438 7.4373214831 2 0.6441619552 17.5285384552 3 0.7712756040 20.9874767912 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.027982496250971 @@ 7 2 -108.657137084851456 @@ 7 3 -108.530023436045170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1709 % Double Excitation Contribution : 5.8291 % ||T1||/||T2|| : 4.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.958933 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085927 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.140497 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3062 % Double Excitation Contribution : 5.6938 % ||T1||/||T2|| : 4.0698 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 | 20 | | 0.914259 | | 5 3 | 2 1 | 21 | | -0.226663 | | 5 3 | 3 1 | 22 | | -0.194679 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101438 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058831 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.066249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9210 % Double Excitation Contribution : 52.0790 % ||T1||/||T2|| : 0.9592 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 | 20 | | 0.171328 | | 7 1 | 1 1 | 1 | | -0.628668 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.178630 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522339 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.138450 Printed all double excitations greater than 0.144332 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2274858691 6.1902053851 2 0.6056145726 16.4796108190 3 0.7487174948 20.3736394159 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.073813170956498 @@ 7 2 -108.695684467377163 @@ 7 3 -108.552581545200638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7020 % Double Excitation Contribution (+/-): 0.2330 % / 1.0650 % ||T1||/||T2|| : 8.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979735 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026592 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050545 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7622 % Double Excitation Contribution (+/-): 0.1676 % / 1.0701 % ||T1||/||T2|| : 8.9326 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 | 20 | | 0.888178 | | 5 3 | 2 1 | 21 | | -0.322057 | | 5 3 | 3 1 | 22 | | -0.264256 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.040946 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5853 % Double Excitation Contribution (+/-): 7.0941 % / 49.3206 % ||T1||/||T2|| : 0.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.181824 | | 7 1 | 1 1 | 1 | | 0.602131 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.251450 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.381639 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.529732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.132038 Printed all double excitations greater than 0.150219 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.2676277304 7.2825209968 2 0.2870644892 7.8114221086 3 0.8904229946 24.2296422166 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.033671309620175 @@ 8 2 -109.014234550809206 @@ 8 3 -108.410876045364262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3031 % Double Excitation Contribution : 2.6969 % ||T1||/||T2|| : 6.0066 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 | 15 | | 0.689124 | | 7 2 | 1 1 | 7 | | -0.689124 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006607 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006607 | | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007211 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007211 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009829 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010990 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009830 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010990 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012515 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.006958 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026582 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.017930 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.007396 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009427 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.020632 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024352 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009134 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009427 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014060 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014571 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012507 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012507 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014570 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006590 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012515 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.006958 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.020632 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024352 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009134 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009427 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026582 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.017930 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.007396 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009427 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014060 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007030 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006590 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007030 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007078 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007392 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011428 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022403 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012646 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006844 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007661 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022403 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007661 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008357 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007115 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008767 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.012646 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009180 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009180 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010270 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010270 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006617 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023496 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006908 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006617 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023496 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006908 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006813 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.009906 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007078 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007392 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011428 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012646 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.012646 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006844 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022403 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007661 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022403 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007661 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008357 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007115 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008767 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006617 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006617 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009180 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010270 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006908 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009180 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010270 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023496 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023496 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006908 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006813 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.009906 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012515 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006605 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.021138 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009427 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016185 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012555 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.014716 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009427 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018249 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006958 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007596 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014060 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008894 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009825 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009948 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012515 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012555 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.014716 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009427 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006958 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006605 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.021138 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009427 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007596 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014060 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008894 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009825 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009948 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018249 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0925 % Double Excitation Contribution : 3.9075 % ||T1||/||T2|| : 4.9590 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 | 15 | | 0.686080 | | 7 2 | 1 1 | 7 | | 0.686080 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053054 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049281 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053054 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0544 % Double Excitation Contribution : 13.9456 % ||T1||/||T2|| : 2.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.647927 | | 7 2 | 2 1 | 8 | | 0.647972 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.081448 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.107718 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.107724 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.081443 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.077287 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.077291 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.099163 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.114092 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.114086 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.099158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.185531 Printed all double excitations greater than 0.074688 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.2236347451 6.0854109707 2 0.2589745193 7.0470551462 3 0.7929816597 21.5781286128 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.077664294942778 @@ 8 2 -109.042324520674299 @@ 8 3 -108.508317380334773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.0949 % / 0.5532 % ||T1||/||T2|| : 12.3805 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 | 15 | | 0.693862 | | 7 2 | 1 1 | 7 | | 0.693862 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003592 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003592 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003888 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003888 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005298 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005733 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005298 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005733 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007802 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007691 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012659 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009666 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003864 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003905 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006819 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006819 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003905 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003422 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004012 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012659 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003922 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009666 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003864 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007802 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007691 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003710 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003422 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003710 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003660 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003532 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005829 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011396 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003489 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004561 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003414 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003279 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003932 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003601 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003927 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003397 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003564 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004481 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003532 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004292 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006176 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006191 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004550 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005036 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012221 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004224 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003581 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005899 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003314 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003452 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011463 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004126 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004705 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005981 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003884 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003369 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003363 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004674 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003660 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003532 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005829 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003601 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003414 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006176 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003279 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003927 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003397 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011396 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003932 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004481 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003532 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003564 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004292 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003489 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004561 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006191 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003314 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003452 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004550 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005036 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003884 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012221 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003581 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005899 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.005981 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004126 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004705 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011463 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003369 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004224 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003363 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004674 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005053 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006305 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007048 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005039 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005161 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006262 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004882 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008653 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003374 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004011 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006951 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004490 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004141 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004954 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004947 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005053 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006305 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004012 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005161 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003922 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006262 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004882 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003374 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007048 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004011 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006951 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004490 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004141 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004954 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004947 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008653 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.1158 % / 0.9283 % ||T1||/||T2|| : 9.7354 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 | 15 | | -0.694717 | | 7 2 | 1 1 | 7 | | 0.694717 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026572 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.024786 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026572 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.024786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3256 % Double Excitation Contribution (+/-): 0.5846 % / 96.0898 % ||T1||/||T2|| : 0.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.093108 | | 8 1 | 1 2 | 4 | | -0.145744 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675687 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.036472 Printed all double excitations greater than 0.196646 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3012990400080895 Iter. 1: Coupled cluster CC3 energy : -109.3334980848877365 Iter. 2: Coupled cluster CC3 energy : -109.3283589993159381 Iter. 3: Coupled cluster CC3 energy : -109.3294134313274384 Iter. 4: Coupled cluster CC3 energy : -109.3295559903372833 Iter. 5: Coupled cluster CC3 energy : -109.3295940487336253 Iter. 6: Coupled cluster CC3 energy : -109.3296183020801067 Iter. 7: Coupled cluster CC3 energy : -109.3296267030237914 Iter. 8: Coupled cluster CC3 energy : -109.3296280823649198 Iter. 9: Coupled cluster CC3 energy : -109.3296284130467910 Iter. 10: Coupled cluster CC3 energy : -109.3296284534998648 Iter. 11: Coupled cluster CC3 energy : -109.3296285258912377 Iter. 12: Coupled cluster CC3 energy : -109.3296285279073601 CC3 energy converged to within 0.10D-07 is -109.329628527907 Final 2-norm of the CC vector function: 1.36434920D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3012990400 Total CC3 energy: -109.3296285279 +--------------------------------------------+ ! 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: 6915 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= 0.701055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4463063405 12.1446133068 2 0.5870315952 15.9739422805 3 0.6173343071 16.7985210176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.883322187401703 @@ 1 2 -108.742596932701545 @@ 1 3 -108.712294220766609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0262 % Double Excitation Contribution : 98.9738 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.031872 | | 2 2 | 1 1 | 27 | | 0.059410 | | 2 2 | 2 1 | 28 | | -0.023000 | | 3 3 | 1 1 | 34 | | 0.059410 | | 3 3 | 2 1 | 35 | | -0.023000 | | 5 5 | 1 1 | 41 | | -0.025314 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367522 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367522 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.020260 Printed all double excitations greater than 0.198971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6418 % Double Excitation Contribution : 94.3582 % ||T1||/||T2|| : 0.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.222888 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.530655 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.530655 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.306380 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.306380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.047505 Printed all double excitations greater than 0.194276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1505 % Double Excitation Contribution : 97.8495 % ||T1||/||T2|| : 0.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.099601 | | 2 2 | 1 1 | 27 | | -0.055299 | | 3 3 | 1 1 | 34 | | -0.055299 | | 5 5 | 1 1 | 41 | | 0.064656 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.255876 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253966 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.255876 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.270093 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.270093 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.482659 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.199601 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.482659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.029329 Printed all double excitations greater than 0.197838 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= 0.617334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448798 12.212428 2 0.590723 16.074395 3 0.619823 16.866239 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= 0.619823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448729 12.210539 2 0.590622 16.071638 3 0.619754 16.864365 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.709874515566014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0377 % Double Excitation Contribution : 98.9623 % ||T1||/||T2|| : 0.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.031614 | | 2 2 | 1 1 | 27 | | 0.059801 | | 2 2 | 2 1 | 28 | | -0.023122 | | 3 3 | 1 1 | 34 | | 0.059801 | | 3 3 | 2 1 | 35 | | -0.023122 | | 5 5 | 1 1 | 41 | | -0.025664 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367598 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367598 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.020374 Printed all double excitations greater than 0.198960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3613 % Double Excitation Contribution : 93.6387 % ||T1||/||T2|| : 0.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.237410 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.527593 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.527593 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.305131 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.305131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8940 Printed all single excitations greater than 0.050443 Printed all double excitations greater than 0.193534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3460 % Double Excitation Contribution : 97.6540 % ||T1||/||T2|| : 0.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.107727 | | 2 2 | 1 1 | 27 | | -0.055907 | | 3 3 | 1 1 | 34 | | -0.055907 | | 5 5 | 1 1 | 41 | | 0.065556 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.256635 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253506 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.256635 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.266568 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.266568 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.483586 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.200397 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.483586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.030633 Printed all double excitations greater than 0.197640 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= 0.590622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449564 12.233271 2 0.591839 16.104754 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= 0.591839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449530 12.232344 2 0.591791 16.103448 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.737837678098330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0404 % Double Excitation Contribution : 98.9596 % ||T1||/||T2|| : 0.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.031538 | | 2 2 | 1 1 | 27 | | 0.059889 | | 2 2 | 2 1 | 28 | | -0.023160 | | 3 3 | 1 1 | 34 | | 0.059889 | | 3 3 | 2 1 | 35 | | -0.023160 | | 5 5 | 1 1 | 41 | | -0.025748 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367604 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367604 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.020400 Printed all double excitations greater than 0.198957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6033 % Double Excitation Contribution : 93.3967 % ||T1||/||T2|| : 0.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.242114 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.526673 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.526673 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.304589 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.304589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8938 Printed all single excitations greater than 0.051394 Printed all double excitations greater than 0.193284 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453400 12.337638 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453304 12.335021 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.876324843885911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0613 % Double Excitation Contribution : 98.9387 % ||T1||/||T2|| : 0.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.031197 | | 2 2 | 1 1 | 27 | | 0.060563 | | 2 2 | 2 1 | 28 | | -0.023355 | | 3 3 | 1 1 | 34 | | 0.060563 | | 3 3 | 2 1 | 35 | | -0.023355 | | 5 5 | 1 1 | 41 | | -0.026362 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367814 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367814 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.020604 Printed all double excitations greater than 0.198936 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.741339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107149760 16.6183998555 2 0.6199570767 16.8698902085 3 0.7210967744 19.6220413808 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.718913551876781 @@ 1 2 -108.709671451180853 @@ 1 3 -108.608531753505957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8084 % Double Excitation Contribution (+/-): 0.5262 % / 1.6654 % ||T1||/||T2|| : 6.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961418 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.030165 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050436 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9280 % Double Excitation Contribution (+/-): 81.0651 % / 6.0069 % ||T1||/||T2|| : 0.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.232012 | | 2 2 | 2 1 | 28 | | 0.072720 | | 3 3 | 1 1 | 34 | | -0.232012 | | 3 3 | 2 1 | 35 | | 0.072720 | | 5 5 | 1 1 | 41 | | -0.082611 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.867895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.071911 Printed all double excitations greater than 0.186625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution (+/-): 1.1658 % / 2.5709 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.365366 | | 2 2 | 1 1 | 27 | | -0.481071 | | 3 3 | 1 1 | 34 | | -0.481071 | | 5 5 | 1 1 | 41 | | -0.555436 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047508 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047508 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.077721 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.065083 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.065083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038661 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= 0.721097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610795 16.620577 2 0.620729 16.890904 3 0.721266 19.626649 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= 0.721266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610795 16.620573 2 0.620724 16.890748 3 0.721265 19.626627 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.608363243214953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8209 % Double Excitation Contribution (+/-): 0.5146 % / 1.6645 % ||T1||/||T2|| : 6.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961599 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050486 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1503 % Double Excitation Contribution (+/-): 80.8525 % / 5.9972 % ||T1||/||T2|| : 0.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.234325 | | 2 2 | 2 1 | 28 | | 0.072806 | | 3 3 | 1 1 | 34 | | -0.234325 | | 3 3 | 2 1 | 35 | | 0.072806 | | 5 5 | 1 1 | 41 | | -0.082512 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.866755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.072527 Printed all double excitations greater than 0.186386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2653 % Double Excitation Contribution (+/-): 1.1703 % / 2.5645 % ||T1||/||T2|| : 5.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.366156 | | 2 2 | 1 1 | 27 | | -0.479915 | | 3 3 | 1 1 | 34 | | -0.479915 | | 5 5 | 1 1 | 41 | | -0.556832 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047417 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047417 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.078020 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.064942 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.064942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038651 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= 0.620724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611219 16.632104 2 0.624381 16.990281 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= 0.624381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611215 16.632019 2 0.624255 16.986834 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= 0.624255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611216 16.632022 2 0.624258 16.986928 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.705370383016529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8702 % Double Excitation Contribution (+/-): 0.4787 % / 1.6511 % ||T1||/||T2|| : 6.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.962252 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029416 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050480 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3502 % Double Excitation Contribution (+/-): 79.7171 % / 5.9326 % ||T1||/||T2|| : 0.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.245790 | | 3 3 | 1 1 | 34 | | -0.245790 | | 5 5 | 1 1 | 41 | | -0.082793 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.860633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.075763 Printed all double excitations greater than 0.185094 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611254 16.633066 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.718374570804016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8717 % Double Excitation Contribution (+/-): 0.4783 % / 1.6500 % ||T1||/||T2|| : 6.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.962267 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029404 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050459 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029177 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.660408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4301655829 11.7054009496 2 0.5622306148 15.2990732735 3 0.6019040311 16.3786418491 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.899462945029796 @@ 2 2 -108.767397913123347 @@ 2 3 -108.727724496759919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3898 % Double Excitation Contribution : 50.6102 % ||T1||/||T2|| : 0.9879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.689844 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.529401 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217382 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.345486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.140556 Printed all double excitations greater than 0.142282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5730 % Double Excitation Contribution : 62.4270 % ||T1||/||T2|| : 0.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.602754 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.220299 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.372159 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.603651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.122594 Printed all double excitations greater than 0.158022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6218 % Double Excitation Contribution : 90.3782 % ||T1||/||T2|| : 0.3263 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 | 15 | | -0.169072 | | 2 1 | 1 2 | 8 | | -0.075546 | | 6 5 | 1 1 | 31 | | 0.243987 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456114 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.243924 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.761263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.062038 Printed all double excitations greater than 0.190135 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= 0.601904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431298 11.736220 2 0.564070 15.349120 3 0.604033 16.436574 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= 0.604033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431252 11.734962 2 0.564025 15.347896 3 0.603960 16.434593 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.725668342677324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0989 % Double Excitation Contribution : 49.9011 % ||T1||/||T2|| : 1.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.694864 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.525633 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.216085 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.341976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.141561 Printed all double excitations greater than 0.141281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1359 % Double Excitation Contribution : 62.8641 % ||T1||/||T2|| : 0.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.599194 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230916 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.367767 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.606018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121879 Printed all double excitations greater than 0.158574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7595 % Double Excitation Contribution : 90.2405 % ||T1||/||T2|| : 0.3289 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 | 15 | | -0.177204 | | 2 1 | 1 2 | 8 | | -0.076916 | | 6 5 | 1 1 | 31 | | 0.240668 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456393 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.241419 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.760672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.062480 Printed all double excitations greater than 0.189990 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= 0.564025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431996 11.755214 2 0.565225 15.380542 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= 0.565225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431972 11.754545 2 0.565199 15.379849 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.764429445265975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5689 % Double Excitation Contribution : 49.4311 % ||T1||/||T2|| : 1.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.698171 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.523114 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215310 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.339568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.142224 Printed all double excitations greater than 0.140614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8562 % Double Excitation Contribution : 63.1438 % ||T1||/||T2|| : 0.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.596890 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237828 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.364627 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.607538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121419 Printed all double excitations greater than 0.158926 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434243 11.816364 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434207 11.815361 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.895421973435887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0350 % Double Excitation Contribution : 47.9650 % ||T1||/||T2|| : 1.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.708392 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.515192 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212786 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.331996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.144271 Printed all double excitations greater than 0.138513 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.632878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831780030 10.4268038614 2 0.4662053075 12.6860917439 3 0.5184280356 14.1071444612 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.946450524872759 @@ 2 2 -108.863423220379360 @@ 2 3 -108.811200492334081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2293 % Double Excitation Contribution (+/-): 0.2085 % / 5.5622 % ||T1||/||T2|| : 4.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.955187 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155157 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.120202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5111 % Double Excitation Contribution (+/-): 19.9917 % / 76.4973 % ||T1||/||T2|| : 0.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.127743 | | 2 1 | 2 2 | 9 | | -0.042414 | | 6 5 | 1 1 | 31 | | 0.109436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593285 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.431900 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.578496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.037476 Printed all double excitations greater than 0.196458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6596 % Double Excitation Contribution (+/-): 32.9948 % / 47.3456 % ||T1||/||T2|| : 0.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.432860 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.557692 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.456677 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.476936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.088678 Printed all double excitations greater than 0.179266 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= 0.518428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383888 10.446114 2 0.470604 12.805788 3 0.523284 14.239274 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= 0.523284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383881 10.445928 2 0.470425 12.800904 3 0.523087 14.233920 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= 0.523087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383881 10.445932 2 0.470432 12.801096 3 0.523095 14.234137 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.806533613568135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4615 % Double Excitation Contribution (+/-): 0.2096 % / 5.3289 % ||T1||/||T2|| : 4.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956391 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.151416 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.116002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194383 Printed all double excitations greater than 0.047068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5258 % Double Excitation Contribution (+/-): 19.5469 % / 76.9273 % ||T1||/||T2|| : 0.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.130215 | | 2 1 | 2 2 | 9 | | -0.042743 | | 6 5 | 1 1 | 31 | | 0.106581 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592774 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426925 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.037554 Printed all double excitations greater than 0.196443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4638 % Double Excitation Contribution (+/-): 33.5319 % / 48.0044 % ||T1||/||T2|| : 0.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.419293 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.562045 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.464946 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.475976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.085939 Printed all double excitations greater than 0.180595 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= 0.470432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384165 10.453656 2 0.472334 12.852859 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= 0.472334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384167 10.453718 2 0.472269 12.851081 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.857359958862389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5565 % Double Excitation Contribution (+/-): 0.2106 % / 5.2329 % ||T1||/||T2|| : 4.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.149848 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.114209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5351 % Double Excitation Contribution (+/-): 19.3582 % / 77.1067 % ||T1||/||T2|| : 0.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.131252 | | 2 1 | 2 2 | 9 | | -0.042912 | | 6 5 | 1 1 | 31 | | 0.105430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592605 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.424791 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.037604 Printed all double excitations greater than 0.196433 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384642 10.466634 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384642 10.466649 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.944986236203974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7020 % Double Excitation Contribution (+/-): 0.2119 % / 5.0861 % ||T1||/||T2|| : 4.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.957629 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.147384 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046035 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.660408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4301655829 11.7054009496 2 0.5622306148 15.2990732735 3 0.6019040311 16.3786418491 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.899462945029796 @@ 3 2 -108.767397913123347 @@ 3 3 -108.727724496759919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3898 % Double Excitation Contribution : 50.6102 % ||T1||/||T2|| : 0.9879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.689844 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217382 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.529401 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.345486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.140556 Printed all double excitations greater than 0.142282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5730 % Double Excitation Contribution : 62.4270 % ||T1||/||T2|| : 0.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.602754 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.220299 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.603651 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.372159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.122594 Printed all double excitations greater than 0.158022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6218 % Double Excitation Contribution : 90.3782 % ||T1||/||T2|| : 0.3263 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 | 18 | | -0.169072 | | 3 1 | 1 2 | 8 | | -0.075546 | | 7 5 | 1 1 | 31 | | 0.243987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243924 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456114 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.761263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.062038 Printed all double excitations greater than 0.190135 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= 0.601904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431298 11.736220 2 0.564070 15.349120 3 0.604033 16.436574 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= 0.604033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431252 11.734962 2 0.564025 15.347896 3 0.603960 16.434593 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.725668342677324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0989 % Double Excitation Contribution : 49.9011 % ||T1||/||T2|| : 1.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.694864 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.216085 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.525633 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.341976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.141561 Printed all double excitations greater than 0.141281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1359 % Double Excitation Contribution : 62.8641 % ||T1||/||T2|| : 0.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.599194 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230916 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606018 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.367767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121879 Printed all double excitations greater than 0.158574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7595 % Double Excitation Contribution : 90.2405 % ||T1||/||T2|| : 0.3289 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 | 18 | | -0.177204 | | 3 1 | 1 2 | 8 | | -0.076916 | | 7 5 | 1 1 | 31 | | 0.240668 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.241419 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456393 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.760672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.062480 Printed all double excitations greater than 0.189990 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= 0.564025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431996 11.755214 2 0.565225 15.380542 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= 0.565225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431972 11.754545 2 0.565199 15.379849 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.764429445265975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5689 % Double Excitation Contribution : 49.4311 % ||T1||/||T2|| : 1.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.698171 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215310 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.523114 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.339568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.142224 Printed all double excitations greater than 0.140614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8562 % Double Excitation Contribution : 63.1438 % ||T1||/||T2|| : 0.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.596890 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.237828 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.607538 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.364627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121419 Printed all double excitations greater than 0.158926 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434243 11.816364 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434207 11.815361 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.895421973435887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0350 % Double Excitation Contribution : 47.9650 % ||T1||/||T2|| : 1.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.708392 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212786 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.515192 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.331996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.144271 Printed all double excitations greater than 0.138513 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.632878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831780030 10.4268038614 2 0.4662053075 12.6860917439 3 0.5184280356 14.1071444612 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.946450524872759 @@ 3 2 -108.863423220379360 @@ 3 3 -108.811200492334081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2293 % Double Excitation Contribution (+/-): 0.2085 % / 5.5622 % ||T1||/||T2|| : 4.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.955187 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155157 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.120202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5111 % Double Excitation Contribution (+/-): 19.9917 % / 76.4973 % ||T1||/||T2|| : 0.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.127743 | | 3 1 | 2 2 | 9 | | -0.042414 | | 7 5 | 1 1 | 31 | | 0.109436 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593285 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.431900 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.578496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.037476 Printed all double excitations greater than 0.196458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6596 % Double Excitation Contribution (+/-): 32.9948 % / 47.3456 % ||T1||/||T2|| : 0.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.432860 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.456677 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.557692 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.476936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.088678 Printed all double excitations greater than 0.179266 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= 0.518428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383888 10.446114 2 0.470604 12.805788 3 0.523284 14.239274 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= 0.523284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383881 10.445928 2 0.470425 12.800904 3 0.523087 14.233920 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= 0.523087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383881 10.445932 2 0.470432 12.801096 3 0.523095 14.234137 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.806533613568135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4615 % Double Excitation Contribution (+/-): 0.2096 % / 5.3289 % ||T1||/||T2|| : 4.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956391 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.151416 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.116002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194383 Printed all double excitations greater than 0.047068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5258 % Double Excitation Contribution (+/-): 19.5469 % / 76.9273 % ||T1||/||T2|| : 0.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.130215 | | 3 1 | 2 2 | 9 | | -0.042743 | | 7 5 | 1 1 | 31 | | 0.106581 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592774 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426925 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.037554 Printed all double excitations greater than 0.196443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4638 % Double Excitation Contribution (+/-): 33.5319 % / 48.0044 % ||T1||/||T2|| : 0.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.419293 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.464946 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.562045 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.475976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.085939 Printed all double excitations greater than 0.180595 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= 0.470432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384165 10.453656 2 0.472334 12.852859 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= 0.472334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384167 10.453718 2 0.472269 12.851081 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.857359958862375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5565 % Double Excitation Contribution (+/-): 0.2106 % / 5.2329 % ||T1||/||T2|| : 4.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.149848 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.114209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5351 % Double Excitation Contribution (+/-): 19.3582 % / 77.1067 % ||T1||/||T2|| : 0.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.131252 | | 3 1 | 2 2 | 9 | | -0.042912 | | 7 5 | 1 1 | 31 | | 0.105430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592605 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.424791 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.037604 Printed all double excitations greater than 0.196433 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384642 10.466634 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384642 10.466649 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.944986236203974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7020 % Double Excitation Contribution (+/-): 0.2119 % / 5.0861 % ||T1||/||T2|| : 4.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.957629 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.147384 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.679005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179056033 14.0929283563 2 0.5650209759 15.3750028614 3 0.5900272106 16.0554571232 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.811722924591677 @@ 4 2 -108.764607552024032 @@ 4 3 -108.739601317262256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009939 | | 3 2 | 5 1 | 11 | | -0.009939 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486947 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486947 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486947 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.002811 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3454 % Double Excitation Contribution : 99.6546 % ||T1||/||T2|| : 0.0589 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 | 14 | | -0.026759 | | 3 2 | 1 1 | 7 | | -0.026759 | | 4 1 | 1 2 | 4 | | -0.038658 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.825478 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.335721 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.335721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.011755 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6431 % Double Excitation Contribution : 99.3569 % ||T1||/||T2|| : 0.0805 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 | 14 | | 0.052195 | | 2 3 | 2 1 | 15 | | -0.016353 | | 3 2 | 1 1 | 7 | | 0.052195 | | 3 2 | 2 1 | 8 | | -0.016353 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.300525 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.530338 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.365252 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.530338 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.365252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.016039 Printed all double excitations greater than 0.199356 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520247 14.156653 2 0.569137 15.487015 3 0.592660 16.127103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520180 14.154813 2 0.569020 15.483829 3 0.592584 16.125039 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.737044222078708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009954 | | 3 2 | 5 1 | 11 | | -0.009954 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486900 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486900 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486900 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.002815 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3684 % Double Excitation Contribution : 99.6316 % ||T1||/||T2|| : 0.0608 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 | 14 | | -0.028431 | | 3 2 | 1 1 | 7 | | -0.028431 | | 4 1 | 1 2 | 4 | | -0.038954 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822541 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338484 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012138 Printed all double excitations greater than 0.199631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7026 % Double Excitation Contribution : 99.2974 % ||T1||/||T2|| : 0.0841 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 | 14 | | 0.054796 | | 2 3 | 2 1 | 15 | | -0.016954 | | 3 2 | 1 1 | 7 | | 0.054796 | | 3 2 | 2 1 | 8 | | -0.016954 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295580 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.534514 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.361439 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.534514 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.361439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.016765 Printed all double excitations greater than 0.199296 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= 0.569020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520782 14.171190 2 0.570062 15.512167 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= 0.570062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520755 14.170472 2 0.570016 15.510930 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.759612318073053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009950 | | 3 2 | 5 1 | 11 | | -0.009950 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486891 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486891 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486891 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.002814 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3727 % Double Excitation Contribution : 99.6273 % ||T1||/||T2|| : 0.0612 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 | 14 | | -0.028712 | | 3 2 | 1 1 | 7 | | -0.028712 | | 4 1 | 1 2 | 4 | | -0.039049 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822096 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338746 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.012210 Printed all double excitations greater than 0.199627 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521983 14.203880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521953 14.203058 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.807675746050464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009960 | | 3 2 | 5 1 | 11 | | -0.009960 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486864 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486864 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486864 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.002817 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.663751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4500921516 12.2476304659 2 0.5015341538 13.6474385541 3 0.5489816776 14.9385513539 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.879536376349009 @@ 4 2 -108.828094374083548 @@ 4 3 -108.780646850288022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3943 % Double Excitation Contribution (+/-): 0.0730 % / 99.5328 % ||T1||/||T2|| : 0.0629 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 | 14 | | -0.041368 | | 3 2 | 1 1 | 7 | | -0.041368 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489481 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476826 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489481 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.012558 Printed all double excitations greater than 0.199605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2212 % Double Excitation Contribution (+/-): 0.2185 % / 98.5603 % ||T1||/||T2|| : 0.1112 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 | 14 | | 0.074720 | | 3 2 | 1 1 | 7 | | -0.074720 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.204413 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470364 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471119 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.470364 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.471119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.022102 Printed all double excitations greater than 0.198775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5828 % Double Excitation Contribution (+/-): 0.6099 % / 98.8072 % ||T1||/||T2|| : 0.0766 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 | 14 | | 0.049609 | | 2 3 | 2 1 | 15 | | -0.020137 | | 3 2 | 1 1 | 7 | | -0.049609 | | 3 2 | 2 1 | 8 | | 0.020137 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.240632 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.895159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.015269 Printed all double excitations greater than 0.199416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453271 12.334121 2 0.505460 13.754266 3 0.553758 15.068529 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453143 12.330645 2 0.505304 13.750023 3 0.553568 15.063355 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453148 12.330784 2 0.505310 13.750191 3 0.553576 15.063561 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.776052827670213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3995 % Double Excitation Contribution (+/-): 0.0730 % / 99.5275 % ||T1||/||T2|| : 0.0633 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 | 14 | | -0.041675 | | 3 2 | 1 1 | 7 | | -0.041675 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489461 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476695 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489461 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.012642 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2740 % Double Excitation Contribution (+/-): 0.2149 % / 98.5111 % ||T1||/||T2|| : 0.1136 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 | 14 | | 0.076320 | | 3 2 | 1 1 | 7 | | -0.076320 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473747 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470743 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473747 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.022574 Printed all double excitations greater than 0.198722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5880 % Double Excitation Contribution (+/-): 0.6191 % / 98.7929 % ||T1||/||T2|| : 0.0769 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 | 14 | | 0.049937 | | 2 3 | 2 1 | 15 | | -0.019991 | | 3 2 | 1 1 | 7 | | -0.049937 | | 3 2 | 2 1 | 8 | | 0.019991 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.242496 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.898958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.015336 Printed all double excitations greater than 0.199411 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= 0.505310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454421 12.365422 2 0.506856 13.792247 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= 0.506856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454381 12.364329 2 0.506808 13.790954 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.822820270302529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4017 % Double Excitation Contribution (+/-): 0.0730 % / 99.5253 % ||T1||/||T2|| : 0.0635 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 | 14 | | -0.041800 | | 3 2 | 1 1 | 7 | | -0.041800 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489469 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476634 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489469 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.012677 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2951 % Double Excitation Contribution (+/-): 0.2136 % / 98.4913 % ||T1||/||T2|| : 0.1145 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 | 14 | | 0.076948 | | 3 2 | 1 1 | 7 | | -0.076948 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475014 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470546 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475014 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.022760 Printed all double excitations greater than 0.198701 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455723 12.400865 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455690 12.399944 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.873938950222993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4041 % Double Excitation Contribution (+/-): 0.0730 % / 99.5229 % ||T1||/||T2|| : 0.0637 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 | 14 | | -0.041935 | | 3 2 | 1 1 | 7 | | -0.041935 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489475 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476568 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489475 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.012714 Printed all double excitations greater than 0.199595 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.648696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746748140 7.4742818967 2 0.4307025436 11.7200123936 3 0.6364542766 17.3188018538 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.054953713901682 @@ 5 2 -108.898925984326155 @@ 5 3 -108.693174251263031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8452 % Double Excitation Contribution : 4.1548 % ||T1||/||T2|| : 4.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686545 | | 7 3 | 1 1 | 37 | | -0.686545 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065196 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055731 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065196 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3358 % Double Excitation Contribution : 3.6642 % ||T1||/||T2|| : 5.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | 0.249622 | | 6 2 | 1 1 | 29 | | 0.641813 | | 7 3 | 1 1 | 37 | | 0.641813 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040973 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056641 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040973 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0122 % Double Excitation Contribution : 7.9878 % ||T1||/||T2|| : 3.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923798 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065000 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.068029 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064214 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095379 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095379 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064950 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058634 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064950 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056525 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= 0.636454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274851 7.479069 2 0.431200 11.733550 3 0.636525 17.320722 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.693103670421095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8463 % Double Excitation Contribution : 4.1537 % ||T1||/||T2|| : 4.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686543 | | 7 3 | 1 1 | 37 | | -0.686543 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065142 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055696 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065142 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3343 % Double Excitation Contribution : 3.6657 % ||T1||/||T2|| : 5.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | 0.249996 | | 6 2 | 1 1 | 29 | | 0.641620 | | 7 3 | 1 1 | 37 | | 0.641620 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040918 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056628 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040918 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0229 % Double Excitation Contribution : 7.9771 % ||T1||/||T2|| : 3.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923800 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.064946 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067990 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064192 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095290 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095290 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058595 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056488 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= 0.431200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277496 7.551040 2 0.438370 11.928662 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= 0.438370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277412 7.548759 2 0.438151 11.922691 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= 0.438151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277414 7.548825 2 0.438157 11.922860 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.891471485504454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8693 % Double Excitation Contribution : 4.1307 % ||T1||/||T2|| : 4.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686527 | | 7 3 | 1 1 | 37 | | -0.686527 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040825 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040825 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063946 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055266 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063946 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution : 3.6865 % ||T1||/||T2|| : 5.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | 0.255380 | | 6 2 | 1 1 | 29 | | 0.638801 | | 7 3 | 1 1 | 37 | | 0.638801 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040105 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056360 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040105 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279158 7.596274 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279141 7.595815 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.050487441768581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8860 % Double Excitation Contribution : 4.1140 % ||T1||/||T2|| : 4.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686524 | | 7 3 | 1 1 | 37 | | -0.686524 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.041248 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.041248 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063161 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054954 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063161 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.054954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040566 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.585689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725862257 4.6963100965 2 0.2188668543 5.9556700631 3 0.5779988550 15.7281489153 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.157042302220532 @@ 5 2 -109.110761673609602 @@ 5 3 -108.751629672945498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3522 % Double Excitation Contribution (+/-): 0.1631 % / 0.4847 % ||T1||/||T2|| : 12.3838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692333 | | 7 3 | 1 1 | 37 | | 0.692333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005389 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005389 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.1082 % / 0.5782 % ||T1||/||T2|| : 12.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.695100 | | 7 3 | 1 1 | 37 | | 0.695100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0644 % Double Excitation Contribution (+/-): 0.3478 % / 2.5877 % ||T1||/||T2|| : 5.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.912793 | | 5 1 | 2 2 | 16 | | -0.282693 | | 5 1 | 3 2 | 17 | | -0.215051 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047141 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047141 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067267 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034267 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= 0.577999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172624 4.697326 2 0.218937 5.957590 3 0.578025 15.728849 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.751603959142571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3522 % Double Excitation Contribution (+/-): 0.1631 % / 0.4847 % ||T1||/||T2|| : 12.3838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692333 | | 7 3 | 1 1 | 37 | | 0.692333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005390 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005390 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.1082 % / 0.5782 % ||T1||/||T2|| : 12.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.695100 | | 7 3 | 1 1 | 37 | | 0.695100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 0.3476 % / 2.5864 % ||T1||/||T2|| : 5.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.912808 | | 5 1 | 2 2 | 16 | | -0.282687 | | 5 1 | 3 2 | 17 | | -0.215052 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047121 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047121 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067248 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034258 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= 0.218937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174307 4.743136 2 0.221866 6.037286 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= 0.221866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174297 4.742857 2 0.221847 6.036773 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.107781183522036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3583 % Double Excitation Contribution (+/-): 0.1623 % / 0.4794 % ||T1||/||T2|| : 12.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692170 | | 7 3 | 1 1 | 37 | | 0.692170 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003763 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003635 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003635 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003763 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005346 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005346 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003413 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003928 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005365 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003261 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004253 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004911 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005217 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011099 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003261 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004253 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004911 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004369 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005217 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003469 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003240 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004874 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010169 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003413 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003381 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009323 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004495 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011099 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005365 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003928 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003559 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003559 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003669 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003651 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006161 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003903 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006892 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003428 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006892 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003499 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011809 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003493 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005253 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003753 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004329 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003406 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005200 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003475 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003511 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012228 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013220 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004430 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006560 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006419 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012228 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008183 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003511 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003684 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004902 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003669 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003651 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006161 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011809 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003406 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005200 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006892 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003428 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003903 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011809 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003499 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005253 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003753 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003493 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004329 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006892 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012228 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003511 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003475 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008183 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003511 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013220 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004430 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006560 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006419 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012228 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003684 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004902 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003261 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003261 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004874 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010169 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003381 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009323 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004495 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003469 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3168 % Double Excitation Contribution (+/-): 0.1067 % / 0.5765 % ||T1||/||T2|| : 12.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.694949 | | 7 3 | 1 1 | 37 | | 0.694949 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003401 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003784 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003784 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003401 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005190 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005703 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005190 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005703 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009029 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014030 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004444 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004450 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012619 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003425 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005384 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005117 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003421 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003330 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004767 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004344 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005188 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010487 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004053 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003860 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003330 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004767 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004344 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005188 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003421 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004053 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003860 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006095 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009029 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004665 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014030 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004444 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012619 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003425 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005384 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010487 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005117 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004450 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003555 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003555 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003753 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003641 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005992 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003855 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006497 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003439 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003310 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011962 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003503 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004024 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004039 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003711 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004715 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003862 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003753 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005039 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006171 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003324 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003955 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003454 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012033 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004699 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013533 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004587 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005201 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004391 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006817 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006624 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003432 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004165 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003391 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004847 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003753 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003641 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005992 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004039 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003753 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005039 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006497 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003439 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003310 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003855 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011962 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003503 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004024 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004715 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003862 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003711 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003432 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004165 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006171 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005201 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003324 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003955 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004699 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003454 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013533 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004391 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006817 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006624 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012033 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004587 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003391 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004847 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005340 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006671 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003649 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006464 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004892 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004968 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007361 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003576 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005340 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006671 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003649 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006095 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006464 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004665 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003576 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004892 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004968 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003306 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174491 4.748135 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174490 4.748117 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.155138435916044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.1621 % / 0.4788 % ||T1||/||T2|| : 12.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692159 | | 7 3 | 1 1 | 37 | | 0.692159 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003764 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003634 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003634 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003764 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005343 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005343 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008601 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003408 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003923 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005361 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003260 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004240 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004906 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004363 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005210 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011081 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003260 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004240 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004906 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004363 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005210 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003463 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003236 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004879 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008601 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010174 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003408 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003386 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009305 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004488 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011081 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005361 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003923 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003562 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003562 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003667 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003650 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006158 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003899 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006888 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003430 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006888 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011802 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003498 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011802 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003490 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005247 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003750 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004328 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003403 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005194 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003510 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012223 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013204 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004419 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006551 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006412 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012223 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008177 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003510 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003685 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004900 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003667 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003650 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006158 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011802 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003403 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005194 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006888 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003430 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003899 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011802 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003498 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005247 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003750 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003490 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004328 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006888 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012223 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003510 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008177 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003510 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013204 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004419 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006551 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006412 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012223 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003685 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004900 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003260 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003260 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004879 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010174 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003386 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009305 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004488 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003463 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003202 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.771276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672705728 7.2728022446 2 0.6254924154 17.0205144365 3 0.6979007562 18.9908456187 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.062357955102144 @@ 6 2 -108.704136112482573 @@ 6 3 -108.631727771657793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5196 % Double Excitation Contribution : 7.4804 % ||T1||/||T2|| : 3.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.951157 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163617 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101688 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1387 % Double Excitation Contribution : 9.8613 % ||T1||/||T2|| : 3.0234 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 | 17 | | 0.891182 | | 5 2 | 2 1 | 18 | | -0.211885 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.185745 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065729 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085584 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.072508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189883 Printed all double excitations greater than 0.062805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9207 % Double Excitation Contribution : 68.0793 % ||T1||/||T2|| : 0.6847 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 | 17 | | 0.243512 | | 6 1 | 1 1 | 1 | | -0.472534 | | 6 1 | 1 2 | 9 | | 0.122044 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.585846 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.205111 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.475085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.112997 Printed all double excitations greater than 0.165020 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= 0.697901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267726 7.285191 2 0.626492 17.047708 3 0.700577 19.063681 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= 0.700577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267711 7.284778 2 0.626459 17.046803 3 0.700484 19.061150 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.629144120425138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5735 % Double Excitation Contribution : 7.4265 % ||T1||/||T2|| : 3.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.951428 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162922 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101195 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192430 Printed all double excitations greater than 0.054503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3570 % Double Excitation Contribution : 9.6430 % ||T1||/||T2|| : 3.0611 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 | 17 | | 0.892610 | | 5 2 | 2 1 | 18 | | -0.212116 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.181705 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065617 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085348 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.070130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.190113 Printed all double excitations greater than 0.062106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1675 % Double Excitation Contribution : 67.8325 % ||T1||/||T2|| : 0.6886 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 | 17 | | 0.239039 | | 6 1 | 1 1 | 1 | | -0.477095 | | 6 1 | 1 2 | 9 | | 0.122133 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.584846 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.204013 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.474100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.113433 Printed all double excitations greater than 0.164721 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= 0.626459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268147 7.296662 2 0.627390 17.072142 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= 0.627390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268142 7.296528 2 0.627379 17.071847 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.702249687509024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6255 % Double Excitation Contribution : 7.3745 % ||T1||/||T2|| : 3.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.951689 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162238 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100720 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192484 Printed all double excitations greater than 0.054312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5529 % Double Excitation Contribution : 9.4471 % ||T1||/||T2|| : 3.0960 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 | 17 | | 0.893926 | | 5 2 | 2 1 | 18 | | -0.212267 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.178010 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065517 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085047 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.068011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.190319 Printed all double excitations greater than 0.061472 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269993 7.346873 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269985 7.346666 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.059643511389126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8343 % Double Excitation Contribution : 7.1657 % ||T1||/||T2|| : 3.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.952743 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159515 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.098773 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192701 Printed all double excitations greater than 0.053538 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.748717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2222143474 6.0467599830 2 0.5913100464 16.0903648602 3 0.6514814990 17.7277133750 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.107414180545831 @@ 6 2 -108.738318481491987 @@ 6 3 -108.678147028906267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.2896 % / 1.3064 % ||T1||/||T2|| : 7.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979150 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033725 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059778 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030910 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8923 % Double Excitation Contribution (+/-): 0.2368 % / 1.8709 % ||T1||/||T2|| : 6.8150 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 | 17 | | 0.894958 | | 5 2 | 2 1 | 18 | | -0.305689 | | 5 2 | 3 1 | 19 | | -0.251817 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.076827 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.053447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1725 % Double Excitation Contribution (+/-): 15.4679 % / 69.3596 % ||T1||/||T2|| : 0.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.142351 | | 5 2 | 1 1 | 17 | | -0.131904 | | 6 1 | 1 1 | 1 | | 0.311203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.511264 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.377181 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.077904 Printed all double excitations greater than 0.184204 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= 0.651481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222841 6.063821 2 0.592442 16.121161 3 0.655415 17.834758 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= 0.655415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222824 6.063360 2 0.592406 16.120189 3 0.655267 17.830711 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= 0.655267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222825 6.063377 2 0.592407 16.120226 3 0.655272 17.830856 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.674356598059504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4154 % Double Excitation Contribution (+/-): 0.2875 % / 1.2970 % ||T1||/||T2|| : 7.8809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979180 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033702 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059464 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030753 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.2318 % / 1.8130 % ||T1||/||T2|| : 6.9214 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 | 17 | | 0.894921 | | 5 2 | 2 1 | 18 | | -0.306115 | | 5 2 | 3 1 | 19 | | -0.252273 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074342 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4225 % Double Excitation Contribution (+/-): 15.1987 % / 69.3788 % ||T1||/||T2|| : 0.4270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.144203 | | 5 2 | 1 1 | 17 | | -0.120706 | | 6 1 | 1 1 | 1 | | 0.319103 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.509294 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.373702 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.078543 Printed all double excitations greater than 0.183932 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= 0.592407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223196 6.073483 2 0.593081 16.138556 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= 0.593081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223194 6.073410 2 0.593075 16.138405 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.736553043455572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.2862 % / 1.2920 % ||T1||/||T2|| : 7.8970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979199 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033690 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059300 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030651 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.2291 % / 1.7797 % ||T1||/||T2|| : 6.9843 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 | 17 | | 0.894945 | | 5 2 | 2 1 | 18 | | -0.306281 | | 5 2 | 3 1 | 19 | | -0.252478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.072938 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225094 6.125119 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225089 6.124971 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.104539973532169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4580 % Double Excitation Contribution (+/-): 0.2796 % / 1.2624 % ||T1||/||T2|| : 7.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979305 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033542 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058267 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030115 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.771276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672705728 7.2728022446 2 0.6254924154 17.0205144365 3 0.6979007562 18.9908456187 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.062357955102144 @@ 7 2 -108.704136112482573 @@ 7 3 -108.631727771657793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5196 % Double Excitation Contribution : 7.4804 % ||T1||/||T2|| : 3.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.951157 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101688 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163617 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1387 % Double Excitation Contribution : 9.8613 % ||T1||/||T2|| : 3.0234 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 | 20 | | 0.891182 | | 5 3 | 2 1 | 21 | | -0.211885 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.185745 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065729 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.072508 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189883 Printed all double excitations greater than 0.062805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9207 % Double Excitation Contribution : 68.0793 % ||T1||/||T2|| : 0.6847 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 | 20 | | 0.243512 | | 7 1 | 1 1 | 1 | | -0.472534 | | 7 1 | 1 2 | 9 | | 0.122044 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.205111 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.585846 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.475085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.112997 Printed all double excitations greater than 0.165020 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= 0.697901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267726 7.285191 2 0.626492 17.047708 3 0.700577 19.063681 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= 0.700577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267711 7.284778 2 0.626459 17.046803 3 0.700484 19.061150 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.629144120425138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5735 % Double Excitation Contribution : 7.4265 % ||T1||/||T2|| : 3.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.951428 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101195 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162922 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192430 Printed all double excitations greater than 0.054503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3570 % Double Excitation Contribution : 9.6430 % ||T1||/||T2|| : 3.0611 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 | 20 | | 0.892610 | | 5 3 | 2 1 | 21 | | -0.212116 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.181705 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065617 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.070130 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.190113 Printed all double excitations greater than 0.062106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1675 % Double Excitation Contribution : 67.8325 % ||T1||/||T2|| : 0.6886 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 | 20 | | 0.239039 | | 7 1 | 1 1 | 1 | | -0.477095 | | 7 1 | 1 2 | 9 | | 0.122133 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.204013 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.584846 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.474100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.113433 Printed all double excitations greater than 0.164721 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= 0.626459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268147 7.296662 2 0.627390 17.072142 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= 0.627390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268142 7.296528 2 0.627379 17.071847 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.702249687509024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6255 % Double Excitation Contribution : 7.3745 % ||T1||/||T2|| : 3.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.951689 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100720 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162238 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192484 Printed all double excitations greater than 0.054312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5529 % Double Excitation Contribution : 9.4471 % ||T1||/||T2|| : 3.0960 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 | 20 | | 0.893926 | | 5 3 | 2 1 | 21 | | -0.212267 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.178010 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065517 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068011 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.190319 Printed all double excitations greater than 0.061472 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269993 7.346873 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269985 7.346666 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.059643511389112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8343 % Double Excitation Contribution : 7.1657 % ||T1||/||T2|| : 3.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.952743 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.098773 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159515 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192701 Printed all double excitations greater than 0.053538 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.748717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2222143474 6.0467599830 2 0.5913100464 16.0903648602 3 0.6514814990 17.7277133750 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.107414180545817 @@ 7 2 -108.738318481491987 @@ 7 3 -108.678147028906267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.2896 % / 1.3064 % ||T1||/||T2|| : 7.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979150 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030910 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059778 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033725 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8923 % Double Excitation Contribution (+/-): 0.2368 % / 1.8709 % ||T1||/||T2|| : 6.8150 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 | 20 | | 0.894958 | | 5 3 | 2 1 | 21 | | -0.305689 | | 5 3 | 3 1 | 22 | | -0.251817 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.076827 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.053447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1725 % Double Excitation Contribution (+/-): 15.4679 % / 69.3596 % ||T1||/||T2|| : 0.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.142351 | | 5 3 | 1 1 | 20 | | -0.131904 | | 7 1 | 1 1 | 1 | | 0.311203 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.377181 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.511264 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.077904 Printed all double excitations greater than 0.184204 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= 0.651481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222841 6.063821 2 0.592442 16.121161 3 0.655415 17.834758 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= 0.655415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222824 6.063360 2 0.592406 16.120189 3 0.655267 17.830711 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= 0.655267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222825 6.063377 2 0.592407 16.120226 3 0.655272 17.830856 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.674356598059504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4154 % Double Excitation Contribution (+/-): 0.2875 % / 1.2970 % ||T1||/||T2|| : 7.8809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979180 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030753 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059464 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033702 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.2318 % / 1.8130 % ||T1||/||T2|| : 6.9214 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 | 20 | | 0.894921 | | 5 3 | 2 1 | 21 | | -0.306115 | | 5 3 | 3 1 | 22 | | -0.252273 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074342 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4225 % Double Excitation Contribution (+/-): 15.1987 % / 69.3788 % ||T1||/||T2|| : 0.4270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.144203 | | 5 3 | 1 1 | 20 | | -0.120706 | | 7 1 | 1 1 | 1 | | 0.319103 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.373702 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.509294 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.078543 Printed all double excitations greater than 0.183932 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= 0.592407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223196 6.073483 2 0.593081 16.138556 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= 0.593081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223194 6.073410 2 0.593075 16.138405 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.736553043455572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.2862 % / 1.2920 % ||T1||/||T2|| : 7.8970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979199 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030651 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059300 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033690 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.2291 % / 1.7797 % ||T1||/||T2|| : 6.9843 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 | 20 | | 0.894945 | | 5 3 | 2 1 | 21 | | -0.306281 | | 5 3 | 3 1 | 22 | | -0.252478 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.072938 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225094 6.125119 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225089 6.124971 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.104539973532169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4580 % Double Excitation Contribution (+/-): 0.2796 % / 1.2624 % ||T1||/||T2|| : 7.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979305 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030115 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058267 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033542 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.890423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531646027 6.8889592736 2 0.2706128940 7.3637514304 3 0.8667656502 23.5858931266 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.076463925164333 @@ 8 2 -109.059015633922428 @@ 8 3 -108.462862877743589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3795 % Double Excitation Contribution : 2.6205 % ||T1||/||T2|| : 6.0959 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 | 15 | | 0.690895 | | 7 2 | 1 1 | 7 | | -0.690895 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006846 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006846 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009232 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010608 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009232 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010608 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013072 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007440 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022899 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015159 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017943 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022516 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007955 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014717 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014443 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012643 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012643 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014443 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013072 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007441 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017943 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022516 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007955 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022899 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015159 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014717 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023398 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013295 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006814 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023398 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009033 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008022 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008837 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013295 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009378 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009378 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010427 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010427 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024486 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024486 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006626 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010213 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013295 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013295 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006814 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023398 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023398 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009033 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008022 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008837 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009378 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010427 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009378 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010427 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024486 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024486 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006626 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010213 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013072 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018246 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017081 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010888 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006599 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018882 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007440 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006990 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009383 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014717 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009569 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010433 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010239 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013072 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010888 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007440 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018246 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006990 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009383 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014717 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009569 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010433 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010239 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018882 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017081 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.006475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8110 % Double Excitation Contribution : 4.1890 % ||T1||/||T2|| : 4.7825 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 | 15 | | 0.686572 | | 7 2 | 1 1 | 7 | | 0.686572 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.067139 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056355 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.067139 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5840 % Double Excitation Contribution : 27.4160 % ||T1||/||T2|| : 1.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.597549 | | 7 2 | 2 1 | 8 | | 0.597560 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122033 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122035 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.158227 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.138593 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.138577 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.158230 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.118741 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.124864 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.137481 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.137479 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.124860 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.118739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.170393 Printed all double excitations greater than 0.104721 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253603 6.900894 2 0.271067 7.376110 3 0.867226 23.598416 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253595 6.900676 2 0.271059 7.375882 3 0.867218 23.598196 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.462410741597523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3770 % Double Excitation Contribution : 2.6230 % ||T1||/||T2|| : 6.0929 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 | 15 | | 0.690869 | | 7 2 | 1 1 | 7 | | -0.690869 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006849 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006849 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009238 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010615 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009238 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010615 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013070 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007439 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022964 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015224 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009481 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017994 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022571 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007979 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009481 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014714 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014448 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012645 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012645 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014448 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013070 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007439 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017994 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022571 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007979 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009481 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022964 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015224 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009481 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014714 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023394 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013294 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006815 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023394 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009029 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008014 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008839 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013294 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010432 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010432 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024483 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024483 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006631 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010211 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013294 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013294 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006815 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023394 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023394 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009029 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008014 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008839 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010432 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010432 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024483 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024483 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006631 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010211 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013070 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018305 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009481 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017071 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010958 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009481 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006597 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018875 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007439 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006958 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009355 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014714 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009560 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010424 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010235 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013070 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010958 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009481 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007439 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018305 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009481 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006958 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009355 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014714 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009560 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010424 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010235 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018875 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017071 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.006478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8148 % Double Excitation Contribution : 4.1852 % ||T1||/||T2|| : 4.7848 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 | 15 | | 0.686569 | | 7 2 | 1 1 | 7 | | 0.686569 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066922 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056282 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066921 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4318 % Double Excitation Contribution : 26.5682 % ||T1||/||T2|| : 1.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.600872 | | 7 2 | 2 1 | 8 | | 0.600885 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122443 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122445 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.156561 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.124452 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.124338 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.156564 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119088 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.123165 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.138060 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.138058 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.123155 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.171385 Printed all double excitations greater than 0.103089 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= 0.271059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261407 7.113239 2 0.279222 7.598027 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= 0.279222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261332 7.111210 2 0.279140 7.595774 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.050488966603041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3411 % Double Excitation Contribution : 2.6589 % ||T1||/||T2|| : 6.0506 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 | 15 | | 0.690431 | | 7 2 | 1 1 | 7 | | -0.690431 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8858 % Double Excitation Contribution : 4.1142 % ||T1||/||T2|| : 4.8276 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 | 15 | | 0.686523 | | 7 2 | 1 1 | 7 | | 0.686523 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063157 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.054963 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063157 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.054963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040567 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261495 7.115638 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261493 7.115598 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.068135096833117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3411 % Double Excitation Contribution : 2.6589 % ||T1||/||T2|| : 6.0506 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 | 15 | | 0.690431 | | 7 2 | 1 1 | 7 | | -0.690431 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006522 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.792982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2165862211 5.8936108760 2 0.2459190278 6.6917971495 3 0.6848894631 18.6367903222 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.113042306842260 @@ 8 2 -109.083709500126091 @@ 8 3 -108.644739064790656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1093 % / 0.5788 % ||T1||/||T2|| : 12.0140 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 | 15 | | 0.695217 | | 7 2 | 1 1 | 7 | | 0.695217 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003359 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003359 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003758 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003758 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005155 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005668 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005155 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005668 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006644 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006784 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012531 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009226 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003590 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003836 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007180 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007180 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003836 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006426 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012531 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004804 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009226 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003590 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006644 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006784 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003513 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003513 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003754 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003651 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006004 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012047 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003791 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005116 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003428 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004031 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003897 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003511 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003727 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004765 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003928 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006556 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006142 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004712 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013772 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004699 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006979 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003422 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012123 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004174 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005001 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006713 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003970 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003464 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003373 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004862 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003754 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003651 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006004 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003897 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003428 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006556 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003511 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012047 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004031 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004765 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003928 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003727 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003791 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005116 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006142 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003422 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004712 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003970 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013772 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004699 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006979 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006713 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004174 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005001 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012123 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003464 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003373 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004862 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005369 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006713 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004778 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005987 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005281 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003518 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005066 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004901 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009205 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003687 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004611 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007410 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004842 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004411 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005267 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005171 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005369 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006713 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006426 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004804 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005066 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004901 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003518 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003687 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004778 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005987 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004611 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007410 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004842 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004411 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005267 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005171 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009205 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.003318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7906 % Double Excitation Contribution (+/-): 0.1335 % / 1.0759 % ||T1||/||T2|| : 9.0381 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 | 15 | | -0.695509 | | 7 2 | 1 1 | 7 | | 0.695509 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034227 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028575 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034227 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9836 % Double Excitation Contribution (+/-): 0.6485 % / 97.3678 % ||T1||/||T2|| : 0.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.065448 | | 8 1 | 1 2 | 4 | | -0.118616 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680743 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.028168 Printed all double excitations greater than 0.198006 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.684889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217845 5.927851 2 0.247464 6.733830 3 0.688778 18.742613 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.688778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217804 5.926756 2 0.247417 6.732566 3 0.688642 18.738900 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.688642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217806 5.926795 2 0.247419 6.732610 3 0.688646 18.739024 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.640982041588828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3128 % Double Excitation Contribution (+/-): 0.1087 % / 0.5785 % ||T1||/||T2|| : 12.0216 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 | 15 | | 0.695153 | | 7 2 | 1 1 | 7 | | 0.695153 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003368 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003368 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003763 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005164 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005677 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005164 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005677 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006707 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006858 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012556 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009278 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003612 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003839 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007168 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007168 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003839 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006353 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012556 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004770 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009278 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003612 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006707 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006858 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003524 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003524 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003755 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003649 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006002 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012028 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003782 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005101 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003431 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004030 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003888 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003510 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003724 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004756 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003914 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006543 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006149 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004710 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013718 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004630 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004627 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006942 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003425 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012103 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004172 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004994 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006694 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003967 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003462 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003381 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004859 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003755 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003649 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006002 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003888 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003431 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006543 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003510 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012028 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004030 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004756 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003914 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003724 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003782 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005101 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006149 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003425 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004710 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003967 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013718 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004627 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006942 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006694 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004172 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004994 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012103 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003462 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004630 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003381 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004859 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005363 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006704 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004669 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006059 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005262 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003481 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005138 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004898 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009175 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003678 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004574 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004828 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004398 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005250 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005159 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005363 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006704 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006353 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004770 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005138 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004898 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003481 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003678 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004669 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006059 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004574 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004828 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004398 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005250 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005159 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009175 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7994 % Double Excitation Contribution (+/-): 0.1329 % / 1.0677 % ||T1||/||T2|| : 9.0715 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 | 15 | | -0.695476 | | 7 2 | 1 1 | 7 | | 0.695476 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.033742 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028416 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.033742 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0167 % Double Excitation Contribution (+/-): 0.6435 % / 97.3398 % ||T1||/||T2|| : 0.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.066338 | | 8 1 | 1 2 | 4 | | -0.119462 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680579 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.028402 Printed all double excitations greater than 0.197973 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= 0.247419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221668 6.031892 2 0.252196 6.862599 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= 0.252196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221636 6.031033 2 0.252159 6.861598 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.077469416278745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3165 % Double Excitation Contribution (+/-): 0.1068 % / 0.5766 % ||T1||/||T2|| : 12.0546 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 | 15 | | 0.694959 | | 7 2 | 1 1 | 7 | | 0.694959 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003399 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003399 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003783 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003783 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005702 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005702 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006884 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007045 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012621 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009407 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003668 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003848 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007129 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007129 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003848 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006108 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012621 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004671 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009407 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003668 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006884 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007045 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003553 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003553 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003642 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005993 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011966 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003755 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005043 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003439 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003310 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003856 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004040 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004718 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003865 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006500 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006170 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004699 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005202 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013542 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004589 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004402 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006824 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003324 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012037 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004970 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006627 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003956 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004848 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003642 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005993 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003856 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003439 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006500 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003310 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004040 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011966 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004718 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003865 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003755 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005043 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006170 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003324 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004699 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005202 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003956 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013542 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004402 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006824 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006627 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004970 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012037 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004589 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004848 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005341 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006673 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004344 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005198 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003338 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009074 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003651 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004456 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007363 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004771 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004347 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005192 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005119 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005341 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006673 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006108 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004671 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003338 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003651 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004344 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004456 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007363 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004771 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004347 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005192 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005119 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009074 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8280 % Double Excitation Contribution (+/-): 0.1308 % / 1.0412 % ||T1||/||T2|| : 9.1827 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 | 15 | | -0.695388 | | 7 2 | 1 1 | 7 | | 0.695388 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.032275 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.027899 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.032275 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.027899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021652 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221848 6.036798 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221847 6.036760 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.107781659889582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3168 % Double Excitation Contribution (+/-): 0.1067 % / 0.5765 % ||T1||/||T2|| : 12.0566 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 | 15 | | 0.694952 | | 7 2 | 1 1 | 7 | | 0.694952 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003401 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003401 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003784 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003784 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005704 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005704 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006891 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007053 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012623 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009412 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003671 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003847 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007126 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007126 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003847 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006095 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012623 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004667 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009412 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003671 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006891 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007053 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003554 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003554 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003641 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005992 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011963 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003753 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005040 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003440 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003311 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003855 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004039 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004716 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003863 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006498 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006172 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004698 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005201 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013535 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004588 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004394 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006819 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003325 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012035 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004968 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006624 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003955 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004847 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003641 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005992 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003855 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003440 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006498 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003311 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004039 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011963 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004716 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003863 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003753 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005040 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006172 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003325 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004698 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005201 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003955 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013535 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004394 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006819 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006624 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004968 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012035 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004588 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004847 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005339 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006671 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004330 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005194 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003332 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005338 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009067 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003650 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004452 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004767 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004343 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005188 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005117 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005339 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006671 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006095 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004667 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005338 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003332 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003650 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004330 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004452 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004767 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004343 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005188 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005117 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009067 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003306 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8920717143 Total MP2 energy: -109.3236455090 Total CC2 energy: -109.3376608027 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6473316 | 17.61479 | 142072.864 | 93.80 | | ^1Ag | 2 | 0.7768133 | 21.13817 | 170490.820 | 91.77 | | ^1Ag | 3 | 0.7866396 | 21.40555 | 172647.442 | 92.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6113076 | 16.63452 | 134166.500 | 98.01 | | ^3Ag | 2 | 0.7339028 | 19.97051 | 161073.035 | 98.30 | | ^3Ag | 3 | 0.7717373 | 21.00004 | 169376.754 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 | | ^1B3u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 | | ^1B3u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 | | ^3B3u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 | | ^3B3u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 | | ^1B2u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 | | ^1B2u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 | | ^3B2u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 | | ^3B2u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7868687 | 21.41179 | 172697.722 | 94.20 | | ^1B1g | 2 | 0.7923839 | 21.56186 | 173908.172 | 94.80 | | ^1B1g | 3 | 1.2070836 | 32.84641 | 264924.218 | 88.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7770756 | 21.14530 | 170548.370 | 98.62 | | ^3B1g | 2 | 0.7925284 | 21.56579 | 173939.878 | 98.38 | | ^3B1g | 3 | 1.2027882 | 32.72953 | 263981.485 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3150410 | 8.57270 | 69143.510 | 97.56 | | ^1B1u | 2 | 0.4846220 | 13.18723 | 106362.224 | 97.11 | | ^1B1u | 3 | 0.6378974 | 17.35807 | 140002.286 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2090946 | 5.68975 | 45890.957 | 99.46 | | ^3B1u | 2 | 0.2519083 | 6.85477 | 55287.474 | 99.43 | | ^3B1u | 3 | 0.5873909 | 15.98372 | 128917.392 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 | | ^1B2g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 | | ^1B2g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 | | ^3B2g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 | | ^3B2g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 | | ^1B3g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 | | ^1B3g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 | | ^3B3g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 | | ^3B3g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2910639 | 7.92025 | 63881.152 | 97.97 | | ^1Au | 2 | 0.3150411 | 8.57271 | 69143.537 | 97.56 | | ^1Au | 3 | 0.9237267 | 25.13588 | 202734.577 | 94.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2519083 | 6.85477 | 55287.481 | 99.43 | | ^3Au | 2 | 0.2889969 | 7.86401 | 63427.490 | 99.25 | | ^3Au | 3 | 0.9157094 | 24.91772 | 200974.976 | 98.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6903291969 2 ^1Ag -108.5608474612 3 ^1Ag -108.5510211694 1 ^3Ag -108.7263532440 2 ^3Ag -108.6037580469 3 ^3Ag -108.5659235185 1 ^1B3u -108.8513148242 2 ^1B3u -108.6589185963 3 ^1B3u -108.5828140660 1 ^3B3u -108.9395163229 2 ^3B3u -108.6846257352 3 ^3B3u -108.5910728146 1 ^1B2u -108.8513148242 2 ^1B2u -108.6589185963 3 ^1B2u -108.5828140660 1 ^3B2u -108.9395163229 2 ^3B2u -108.6846257352 3 ^3B2u -108.5910728146 1 ^1B1g -108.5507920784 2 ^1B1g -108.5452768622 3 ^1B1g -108.1305772359 1 ^3B1g -108.5605852438 2 ^3B1g -108.5451323982 3 ^3B1g -108.1348726458 1 ^1B1u -109.0226197861 2 ^1B1u -108.8530388474 3 ^1B1u -108.6997634445 1 ^3B1u -109.1285662134 2 ^3B1u -109.0857525355 3 ^3B1u -108.7502699377 1 ^1B2g -109.0589738259 2 ^1B2g -108.6681901034 3 ^1B2g -108.4889905453 1 ^3B2g -109.1001305905 2 ^3B2g -108.7066158898 3 ^3B2g -108.5188925803 1 ^1B3g -109.0589738259 2 ^1B3g -108.6681901034 3 ^1B3g -108.4889905453 1 ^3B3g -109.1001305905 2 ^3B3g -108.7066158898 3 ^3B3g -108.5188925803 1 ^1Au -109.0465968570 2 ^1Au -109.0226196626 3 ^1Au -108.4139340931 1 ^3Au -109.0857525032 2 ^3Au -109.0486638934 3 ^3Au -108.4219514267 Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3376608027 Total CCSD energy: -109.3012990400 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5332337 | 14.51003 | 117031.263 | 1.75 | | ^1Ag | 2 | 0.6540278 | 17.79700 | 143542.511 | 90.65 | | ^1Ag | 3 | 0.7010552 | 19.07668 | 153863.819 | 6.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6189378 | 16.84216 | 135841.155 | 98.37 | | ^3Ag | 2 | 0.7084345 | 19.27748 | 155483.410 | 84.55 | | ^3Ag | 3 | 0.7413391 | 20.17286 | 162705.128 | 93.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 | | ^1B3u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 | | ^1B3u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 | | ^3B3u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 | | ^3B3u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 | | ^1B2u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 | | ^1B2u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 | | ^3B2u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 | | ^3B2u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5964632 | 16.23059 | 130908.546 | 0.02 | | ^1B1g | 2 | 0.6708563 | 18.25493 | 147235.934 | 19.18 | | ^1B1g | 3 | 0.6790045 | 18.47665 | 149024.265 | 1.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5323632 | 14.48634 | 116840.219 | 0.64 | | ^3B1g | 2 | 0.5907146 | 16.07416 | 129646.870 | 3.04 | | ^3B1g | 3 | 0.6637510 | 18.06158 | 145676.503 | 1.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2870645 | 7.81142 | 63003.375 | 96.09 | | ^1B1u | 2 | 0.4820452 | 13.11712 | 105796.687 | 96.41 | | ^1B1u | 3 | 0.6486958 | 17.65191 | 142372.274 | 93.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1722790 | 4.68795 | 37810.862 | 99.42 | | ^3B1u | 2 | 0.2236348 | 6.08541 | 49082.173 | 99.35 | | ^3B1u | 3 | 0.5856892 | 15.93741 | 128543.929 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 | | ^1B2g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 | | ^1B2g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 | | ^3B2g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 | | ^3B2g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 | | ^1B3g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 | | ^1B3g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 | | ^3B3g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 | | ^3B3g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2676277 | 7.28252 | 58737.497 | 97.30 | | ^1Au | 2 | 0.2870645 | 7.81142 | 63003.372 | 96.09 | | ^1Au | 3 | 0.8904230 | 24.22964 | 195425.257 | 86.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2236347 | 6.08541 | 49082.153 | 99.35 | | ^3Au | 2 | 0.2589745 | 7.04706 | 56838.337 | 98.96 | | ^3Au | 3 | 0.7929817 | 21.57813 | 174039.356 | 3.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7680653654 2 ^1Ag -108.6472712331 3 ^1Ag -108.6002438894 1 ^3Ag -108.6823611931 2 ^3Ag -108.5928644922 3 ^3Ag -108.5599599224 1 ^1B3u -108.8388782501 2 ^1B3u -108.6466719047 3 ^1B3u -108.6408909009 1 ^3B3u -108.9111550340 2 ^3B3u -108.7310200903 3 ^3B3u -108.6684206108 1 ^1B2u -108.8388782501 2 ^1B2u -108.6466719047 3 ^1B2u -108.6408909009 1 ^3B2u -108.9111550340 2 ^3B2u -108.7310200903 3 ^3B2u -108.6684206108 1 ^1B1g -108.7048358111 2 ^1B1g -108.6304427562 3 ^1B1g -108.6222945223 1 ^3B1g -108.7689358270 2 ^3B1g -108.7105844284 3 ^3B1g -108.6375480483 1 ^1B1u -109.0142345385 2 ^1B1u -108.8192538598 3 ^1B1u -108.6526032215 1 ^3B1u -109.1290200759 2 ^3B1u -109.0776642038 3 ^3B1u -108.7156097978 1 ^1B2g -109.0279824963 2 ^1B2g -108.6571370849 3 ^1B2g -108.5300234360 1 ^3B2g -109.0738131710 2 ^3B2g -108.6956844674 3 ^3B2g -108.5525815452 1 ^1B3g -109.0279824963 2 ^1B3g -108.6571370849 3 ^1B3g -108.5300234360 1 ^3B3g -109.0738131710 2 ^3B3g -108.6956844674 3 ^3B3g -108.5525815452 1 ^1Au -109.0336713096 2 ^1Au -109.0142345508 3 ^1Au -108.4108760454 1 ^3Au -109.0776642949 2 ^3Au -109.0423245207 3 ^3Au -108.5083173803 Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3012990400 Total CC3 energy: -109.3296285279 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4533037 | 12.33502 | 99488.658 | 1.06 | | ^1Ag | 2 | 0.5917908 | 16.10345 | 129883.077 | 6.60 | | ^1Ag | 3 | 0.6197540 | 16.86436 | 136020.282 | 2.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6112540 | 16.63307 | 134154.736 | 97.87 | | ^3Ag | 2 | 0.6242581 | 16.98693 | 137008.825 | 14.35 | | ^3Ag | 3 | 0.7212653 | 19.62663 | 158299.431 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 | | ^1B3u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 | | ^1B3u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 | | ^3B3u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 | | ^3B3u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 | | ^1B2u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 | | ^1B2u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 | | ^3B2u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 | | ^3B2u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5219528 | 14.20306 | 114555.393 | 0.02 | | ^1B1g | 2 | 0.5700162 | 15.51093 | 125104.096 | 0.37 | | ^1B1g | 3 | 0.5925843 | 16.12504 | 130057.221 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4556896 | 12.39994 | 100012.301 | 0.40 | | ^3B1g | 2 | 0.5068083 | 13.79095 | 111231.554 | 1.30 | | ^3B1g | 3 | 0.5535757 | 15.06356 | 121495.822 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2791411 | 7.59582 | 61264.386 | 95.89 | | ^1B1u | 2 | 0.4381570 | 11.92286 | 96164.354 | 96.31 | | ^1B1u | 3 | 0.6365249 | 17.32072 | 139701.057 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1744901 | 4.74812 | 38296.148 | 99.36 | | ^3B1u | 2 | 0.2218473 | 6.03677 | 48689.864 | 99.32 | | ^3B1u | 3 | 0.5780246 | 15.72885 | 126861.728 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 | | ^1B2g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 | | ^1B2g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 | | ^3B2g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 | | ^3B2g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 | | ^1B3g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 | | ^1B3g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 | | ^3B3g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 | | ^3B3g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2614934 | 7.11560 | 57391.174 | 97.34 | | ^1Au | 2 | 0.2791396 | 7.59577 | 61264.052 | 95.89 | | ^1Au | 3 | 0.8672178 | 23.59820 | 190332.302 | 73.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2218469 | 6.03676 | 48689.759 | 99.32 | | ^3Au | 2 | 0.2521591 | 6.86160 | 55342.528 | 98.83 | | ^3Au | 3 | 0.6886465 | 18.73902 | 151140.432 | 2.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8763248439 2 ^1Ag -108.7378376781 3 ^1Ag -108.7098745156 1 ^3Ag -108.7183745708 2 ^3Ag -108.7053703830 3 ^3Ag -108.6083632432 1 ^1B3u -108.8954219734 2 ^1B3u -108.7644294453 3 ^1B3u -108.7256683427 1 ^3B3u -108.9449862362 2 ^3B3u -108.8573599589 3 ^3B3u -108.8065336136 1 ^1B2u -108.8954219734 2 ^1B2u -108.7644294453 3 ^1B2u -108.7256683427 1 ^3B2u -108.9449862362 2 ^3B2u -108.8573599589 3 ^3B2u -108.8065336136 1 ^1B1g -108.8076757461 2 ^1B1g -108.7596123181 3 ^1B1g -108.7370442221 1 ^3B1g -108.8739389502 2 ^3B1g -108.8228202703 3 ^3B1g -108.7760528277 1 ^1B1u -109.0504874418 2 ^1B1u -108.8914714855 3 ^1B1u -108.6931036704 1 ^3B1u -109.1551384359 2 ^3B1u -109.1077811835 3 ^3B1u -108.7516039591 1 ^1B2g -109.0596435114 2 ^1B2g -108.7022496875 3 ^1B2g -108.6291441204 1 ^3B2g -109.1045399735 2 ^3B2g -108.7365530435 3 ^3B2g -108.6743565981 1 ^1B3g -109.0596435114 2 ^1B3g -108.7022496875 3 ^1B3g -108.6291441204 1 ^3B3g -109.1045399735 2 ^3B3g -108.7365530435 3 ^3B3g -108.6743565981 1 ^1Au -109.0681350968 2 ^1Au -109.0504889666 3 ^1Au -108.4624107416 1 ^3Au -109.1077816599 2 ^3Au -109.0774694163 3 ^3Au -108.6409820416 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8585.305 2048.245 Date and time (Linux) : Wed Oct 9 10:04:37 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 23 minutes 6 seconds Total wall time used in DALTON: 34 minutes 8 seconds Date and time (Linux) : Wed Oct 9 10:04:37 2019 Host name : nazare086.cluster