************************************************************************ *************** 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 09:18:01 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.38 seconds Total CPU time used in HERMIT: 0.40 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:18:01 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -107.292650980 4.96D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.972197 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.072933056 1.37D+00 -7.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933355 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.128683293 2.03D-01 -5.58D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950025 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.131902358 4.58D-02 -3.22D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950224 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.132107143 4.60D-03 -2.05D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950379 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.132109294 5.13D-04 -2.15D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950384 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.132109320 7.22D-05 -2.61D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950386 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.132109321 8.84D-06 -5.51D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950385 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.132109321 4.79D-07 -5.17D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.132109320578 4.79D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.59622354 -1.66770448 -0.65953984 0.43379378 0.50509390 1.05734383 1.50563507 1.99101873 3.51054268 3.99915451 4.27054562 4.94932411 5.98453280 8.72586475 11.65262820 12.10392724 2 B3u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047 4.45717581 5.29346106 6.29548590 3 B2u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047 4.45717581 5.29346106 6.29548590 4 B1g 1.05734383 3.99915451 4.94932411 5 B1u -15.53174865 -0.64300668 0.43222539 0.81490411 1.63368461 1.64528047 2.05979289 3.53736870 4.74530444 4.74992327 5.74156049 6.51838272 6.61583227 11.87551221 12.50838975 52.60499083 6 B2g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962 4.81861478 6.97980901 9.29059992 7 B3g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962 4.81861478 6.97980901 9.29059992 8 Au 1.64528047 4.74530444 6.51838272 E(LUMO) : 0.34667251 au (symmetry 6) - E(HOMO) : -0.64300668 au (symmetry 5) ------------------------------------------ gap : 0.98967920 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.155 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.132109320578 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.132109320578 @ Final gradient norm: 0.000000478679 Date and time (Linux) : Wed Oct 9 09:18:01 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7026 -0.0580 0.0193 -0.0881 0.0487 -0.0000 0.1118 2 N :s 0.0044 0.6902 0.1830 -0.0474 0.2278 -0.0000 0.8234 3 N :s 0.0034 -0.0498 0.0043 0.5308 0.3676 -0.0000 -1.2781 4 N :s -0.0043 -0.1880 0.2358 -2.0018 -0.2671 0.0000 1.1616 5 N :pz -0.0151 -0.6098 0.8213 0.2103 -0.2051 0.0000 -0.3359 6 N :pz 0.0099 0.2736 -0.2105 0.1041 -0.3512 -0.0000 0.5615 7 N :pz 0.0056 0.1937 -0.1458 0.0165 1.9837 -0.0000 -1.4980 8 N :dxx -0.0011 -0.0089 0.0089 0.0663 0.0142 -0.0012 -0.1232 9 N :dyy -0.0011 -0.0089 0.0089 0.0663 0.0142 0.0012 -0.1232 10 N :dzz 0.0016 0.0182 -0.0139 0.0629 0.0149 0.0000 -0.0363 11 N :dxx 0.0008 -0.0139 0.0005 0.3849 0.1734 -0.2761 -0.7991 12 N :dyy 0.0008 -0.0139 0.0005 0.3849 0.1734 0.2761 -0.7991 13 N :dzz -0.0003 -0.0280 0.0095 0.4914 -0.0892 0.0000 0.2637 14 N :fxxz 0.0002 -0.0084 0.0044 -0.0116 0.0258 0.0005 -0.0155 15 N :fyyz 0.0002 -0.0084 0.0044 -0.0116 0.0258 -0.0005 -0.0155 16 N :fzzz -0.0005 -0.0126 0.0083 -0.0146 0.0707 0.0000 -0.1363 Orbital 8 9 10 11 12 13 1 N :s -0.5603 0.0540 0.0000 0.3172 0.0000 1.2904 2 N :s -2.5487 0.4765 0.0000 1.1486 0.0000 3.9872 3 N :s 0.0363 1.1480 -0.0000 -1.7756 -0.0000 -1.8328 4 N :s -0.3081 -0.9062 0.0000 -0.1247 -0.0000 -0.3586 5 N :pz -1.0979 -1.9174 0.0000 0.1160 0.0000 0.6960 6 N :pz 1.4369 3.7741 -0.0000 1.3334 -0.0000 -4.8316 7 N :pz -0.4203 1.2786 -0.0000 -0.8976 -0.0000 -0.1073 8 N :dxx 0.0581 0.0810 0.2210 0.0225 0.3379 -0.2214 9 N :dyy 0.0581 0.0810 -0.2210 0.0225 -0.3379 -0.2214 10 N :dzz 0.1407 0.2200 0.0000 -0.1449 -0.0000 -0.6388 11 N :dxx 0.3663 0.5295 -0.1496 -0.3633 -0.1101 -0.7085 12 N :dyy 0.3663 0.5295 0.1496 -0.3633 0.1101 -0.7085 13 N :dzz 1.0831 -0.9122 -0.0000 0.4516 -0.0000 -0.0765 14 N :fxxz -0.1047 -0.0877 -0.2092 -0.0717 0.2423 0.6409 15 N :fyyz -0.1047 -0.0877 0.2092 -0.0717 -0.2423 0.6409 16 N :fzzz -0.2243 -0.1912 0.0000 -0.5562 0.0000 0.6081 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7395 -0.0787 -0.1839 -2.5757 -0.0000 0.5964 -0.2339 2 N :px -0.0864 -0.8740 0.9618 4.1924 0.0000 -1.2062 3.8971 3 N :px -0.1470 0.7829 -0.1842 0.2924 -0.0000 -0.0496 -0.3560 4 N :dxz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028 5 N :dxz -0.0309 0.0084 0.8883 -0.1102 0.0000 -0.6267 -0.0303 6 N :fxxx -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117 7 N :fxyy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117 8 N :fxzz 0.0064 0.0727 -0.0783 -0.4010 -0.0000 0.2393 -0.6332 Orbital 8 1 N :px -2.2165 2 N :px 2.3702 3 N :px 0.6225 4 N :dxz 0.1280 5 N :dxz -0.5527 6 N :fxxx -0.3680 7 N :fxyy -0.3680 8 N :fxzz 0.5123 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7395 -0.0787 -0.1839 -2.5757 0.0000 0.5964 -0.2339 2 N :py -0.0864 -0.8740 0.9618 4.1924 -0.0000 -1.2062 3.8971 3 N :py -0.1470 0.7829 -0.1842 0.2924 0.0000 -0.0496 -0.3560 4 N :dyz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028 5 N :dyz -0.0309 0.0084 0.8883 -0.1102 -0.0000 -0.6267 -0.0303 6 N :fxxy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117 7 N :fyyy -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117 8 N :fyzz 0.0064 0.0727 -0.0783 -0.4010 0.0000 0.2393 -0.6332 Orbital 8 1 N :py -2.2165 2 N :py 2.3702 3 N :py 0.6225 4 N :dyz 0.1280 5 N :dyz -0.5527 6 N :fxxy -0.3680 7 N :fyyy -0.3680 8 N :fyzz 0.5123 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0024 -0.4420 0.6757 2 N :dxy 0.5522 0.2993 -0.2202 3 N :fxyz -0.0010 0.4184 0.4846 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7063 -0.0010 -0.0165 0.0948 0.0267 -0.0000 -0.2321 2 N :s -0.0044 0.5673 -0.3159 0.1633 -0.2709 0.0000 -1.3509 3 N :s 0.0088 -0.0080 -0.0344 -0.8792 0.0860 0.0000 1.9412 4 N :s -0.0074 -0.0039 -17.4469 38.4738 14.7061 0.0000 -25.3670 5 N :pz -0.0122 0.3963 -0.0898 -0.1749 -0.1317 0.0000 -0.5742 6 N :pz 0.0071 -0.0234 -0.0433 -1.3140 0.5421 -0.0000 0.1502 7 N :pz 0.0053 0.0146 5.8868 -9.8739 -4.3123 -0.0000 6.0165 8 N :dxx -0.0002 0.0018 -0.0139 -0.0957 0.0095 -0.0061 0.1989 9 N :dyy -0.0002 0.0018 -0.0139 -0.0957 0.0095 0.0061 0.1989 10 N :dzz 0.0017 -0.0007 0.0159 -0.0761 -0.0256 0.0000 0.2075 11 N :dxx 0.0014 0.0069 0.0795 -0.9761 -0.3709 0.6337 1.8303 12 N :dyy 0.0014 0.0069 0.0795 -0.9761 -0.3709 -0.6337 1.8303 13 N :dzz 0.0018 0.0002 -0.0982 -0.6345 0.5135 0.0000 1.4195 14 N :fxxz -0.0002 0.0017 0.0236 0.0199 -0.0791 -0.0531 0.0185 15 N :fyyz -0.0002 0.0017 0.0236 0.0199 -0.0791 0.0531 0.0185 16 N :fzzz -0.0005 0.0014 0.0278 0.0107 -0.0825 0.0000 -0.0023 Orbital 8 9 10 11 12 1 N :s 0.2265 0.0000 0.3329 -0.0247 -0.0000 2 N :s 1.3773 0.0000 0.5909 0.1696 -0.0000 3 N :s -0.9511 0.0000 -4.3655 -0.9140 -0.0000 4 N :s 13.0625 -0.0000 10.2119 -6.8841 0.0000 5 N :pz -2.0556 0.0000 -1.0076 0.2044 -0.0000 6 N :pz 3.1661 -0.0000 4.3937 1.3932 0.0000 7 N :pz -2.8526 0.0000 -1.5092 1.6948 -0.0000 8 N :dxx 0.0737 -0.2327 -0.4230 -0.0026 -0.4614 9 N :dyy 0.0737 0.2327 -0.4230 -0.0026 0.4614 10 N :dzz -0.5079 0.0000 -0.6002 -0.0001 -0.0000 11 N :dxx -0.9622 0.5059 -1.5518 0.3686 -0.2183 12 N :dyy -0.9622 -0.5059 -1.5518 0.3686 0.2183 13 N :dzz -0.3442 0.0000 -2.1499 -0.3115 -0.0000 14 N :fxxz -0.3402 -0.4181 -0.1636 -0.7002 0.6146 15 N :fyyz -0.3402 0.4181 -0.1636 -0.7002 -0.6146 16 N :fzzz -0.2260 0.0000 0.0547 0.1133 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4677 -0.5127 -0.6660 -3.1602 0.7953 -0.0000 -2.3661 2 N :px 0.0682 0.0866 -3.7554 8.5709 1.8947 0.0000 13.4492 3 N :px 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659 4 N :dxz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628 5 N :dxz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 -0.0000 -3.1488 6 N :fxxx 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743 7 N :fxyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743 8 N :fxzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001 Orbital 8 1 N :px 3.9764 2 N :px -5.4804 3 N :px -0.5135 4 N :dxz -1.7611 5 N :dxz -0.3600 6 N :fxxx 0.5599 7 N :fxyy 0.5599 8 N :fxzz 1.2663 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4677 -0.5127 -0.6660 -3.1602 0.7953 0.0000 -2.3661 2 N :py 0.0682 0.0866 -3.7554 8.5709 1.8947 -0.0000 13.4492 3 N :py 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659 4 N :dyz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628 5 N :dyz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 0.0000 -3.1488 6 N :fxxy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743 7 N :fyyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743 8 N :fyzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001 Orbital 8 1 N :py 3.9764 2 N :py -5.4804 3 N :py -0.5135 4 N :dyz -1.7611 5 N :dyz -0.3600 6 N :fxxy 0.5599 7 N :fyyy 0.5599 8 N :fyzz 1.2663 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0123 -0.4655 0.9229 2 N :dxy 1.2674 1.0118 0.4365 3 N :fxyz -0.1063 -0.8363 -1.2292 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:18:01 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5962 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5317 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 : -108.4404066604386259 Iter. 1: Coupled cluster CC2 energy : -108.4403871031465059 Iter. 2: Coupled cluster CC2 energy : -108.4416622736945612 Iter. 3: Coupled cluster CC2 energy : -108.4417483603099441 Iter. 4: Coupled cluster CC2 energy : -108.4417265821133896 Iter. 5: Coupled cluster CC2 energy : -108.4417264704722754 Iter. 6: Coupled cluster CC2 energy : -108.4417270329753222 Iter. 7: Coupled cluster CC2 energy : -108.4417270209693100 Iter. 8: Coupled cluster CC2 energy : -108.4417270028153268 Iter. 9: Coupled cluster CC2 energy : -108.4417270035296070 CC2 energy converged to within 0.10D-07 is -108.441727003530 Final 2-norm of the CC vector function: 1.13710020D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total MP2 energy: -108.4404066604 Total CC2 energy: -108.4417270035 +--------------------------------------------+ ! 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. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7324769279 19.9317111107 2 0.7600081595 20.6808740301 3 0.8171584962 22.2360137997 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.709250075604388 @@ 1 2 -107.681718844057670 @@ 1 3 -107.624568507359697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0773 % Double Excitation Contribution : 3.9227 % ||T1||/||T2|| : 4.9490 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 | | 0.855388 | | 1 1 | 2 2 | 15 | | 0.239662 | | 5 5 | 1 1 | 41 | | 0.409545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.045620 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.057579 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047487 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.057579 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047487 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196038 Printed all double excitations greater than 0.039612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution : 2.9283 % ||T1||/||T2|| : 5.7576 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 | | -0.467201 | | 1 1 | 2 2 | 15 | | 0.230819 | | 5 5 | 1 1 | 41 | | 0.801901 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.061628 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.040611 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.044300 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.035016 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.035016 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.046055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5945 % Double Excitation Contribution : 4.4055 % ||T1||/||T2|| : 4.6582 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 | | 0.899040 | | 5 5 | 1 1 | 41 | | -0.339473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.059310 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.042855 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.042855 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.061505 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048706 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.061505 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048706 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041978 -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6539517632 17.7949326822 2 0.7180282911 19.5385437029 3 0.8068984159 21.9568228147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.787775240365889 @@ 1 2 -107.723698712423783 @@ 1 3 -107.634828587582689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.2073 % / 0.4108 % ||T1||/||T2|| : 12.6798 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 | | 0.782689 | | 1 1 | 2 2 | 15 | | -0.205904 | | 5 5 | 1 1 | 41 | | -0.551771 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016063 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8080 % Double Excitation Contribution (+/-): 0.3443 % / 0.8477 % ||T1||/||T2|| : 9.1046 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 | | 0.571119 | | 1 1 | 2 2 | 15 | | 0.473937 | | 5 5 | 1 1 | 41 | | 0.653488 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.026192 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.023378 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022248 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3279 % Double Excitation Contribution (+/-): 0.5110 % / 1.1611 % ||T1||/||T2|| : 7.6684 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 | | 0.847731 | | 5 5 | 1 1 | 41 | | -0.484206 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030542 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026003 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026003 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.029962 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025862 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6281480283 17.0927773399 2 0.7339665068 19.9722446127 3 0.9069235935 24.6786463507 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.813578975188904 @@ 2 2 -107.707760496767449 @@ 2 3 -107.534803410068847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5772 % Double Excitation Contribution : 3.4228 % ||T1||/||T2|| : 5.3118 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 | | 0.966660 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073026 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.049497 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.056401 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047337 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4052 % Double Excitation Contribution : 3.5948 % ||T1||/||T2|| : 5.1786 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 | | 0.976025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.053595 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045931 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.054300 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.046028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9611 % Double Excitation Contribution : 3.0389 % ||T1||/||T2|| : 5.6486 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 | | 0.977633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.039489 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068046 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052886 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.039554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034865 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340199657 14.5314224629 2 0.7165706304 19.4988787361 3 0.8930731847 24.3017575569 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.907707037811591 @@ 2 2 -107.725156373178109 @@ 2 3 -107.548653818813790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.1948 % / 0.5742 % ||T1||/||T2|| : 11.3593 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 | | 0.958566 | | 6 5 | 2 1 | 32 | | -0.254686 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020191 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025183 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021750 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.021650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9385 % Double Excitation Contribution (+/-): 0.2962 % / 0.7653 % ||T1||/||T2|| : 9.6544 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 | | 0.980588 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026891 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022373 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026860 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.3084 % / 0.7019 % ||T1||/||T2|| : 9.8986 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 | | 0.973488 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026503 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020573 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6281480283 17.0927773399 2 0.7339665068 19.9722446127 3 0.9069235935 24.6786463507 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.813578975188904 @@ 3 2 -107.707760496767435 @@ 3 3 -107.534803410068832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5772 % Double Excitation Contribution : 3.4228 % ||T1||/||T2|| : 5.3118 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 | | 0.966660 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.056401 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047337 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073026 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.049497 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4052 % Double Excitation Contribution : 3.5948 % ||T1||/||T2|| : 5.1786 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 | | 0.976025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.054300 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.046028 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.053595 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9611 % Double Excitation Contribution : 3.0389 % ||T1||/||T2|| : 5.6486 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 | | 0.977633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068046 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.039554 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.039489 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034865 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340199657 14.5314224629 2 0.7165706304 19.4988787361 3 0.8930731847 24.3017575569 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.907707037811591 @@ 3 2 -107.725156373178095 @@ 3 3 -107.548653818813776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.1948 % / 0.5742 % ||T1||/||T2|| : 11.3593 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 | | 0.958566 | | 7 5 | 2 1 | 32 | | -0.254686 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025183 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021750 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020191 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.021650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9385 % Double Excitation Contribution (+/-): 0.2962 % / 0.7653 % ||T1||/||T2|| : 9.6544 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 | | 0.980588 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026860 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022690 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026891 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.3084 % / 0.7019 % ||T1||/||T2|| : 9.8986 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 | | 0.973488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026503 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026021 | | 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 ******************************************************************************* -------------------------- 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. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9261802837 25.2026475475 2 0.9300730704 25.3085756630 3 1.2354143915 33.6173356653 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.515546719828507 @@ 4 2 -107.511653933093797 @@ 4 3 -107.206312612041202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2556 % Double Excitation Contribution : 2.7444 % ||T1||/||T2|| : 5.9530 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 | | 0.696135 | | 3 2 | 1 1 | 7 | | 0.696135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043869 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040723 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040723 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3545 % Double Excitation Contribution : 2.6455 % ||T1||/||T2|| : 6.0664 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 | | 0.696530 | | 3 2 | 1 1 | 7 | | -0.696530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038212 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038212 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038212 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7343 % Double Excitation Contribution : 3.2657 % ||T1||/||T2|| : 5.4425 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 | | 0.981179 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.042133 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041869 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.051167 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043919 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.051167 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043919 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.044915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036143 ******************************************************************************* -------------------------- 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. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9120988549 24.8194723795 2 0.9314576410 25.3462517440 3 1.2175631855 33.1315796400 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.529628148581196 @@ 4 2 -107.510269362550247 @@ 4 3 -107.224163818050101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1952 % Double Excitation Contribution (+/-): 0.2151 % / 0.5897 % ||T1||/||T2|| : 11.1021 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 | | 0.702195 | | 3 2 | 1 1 | 7 | | 0.702195 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007091 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004801 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003835 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.003715 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005257 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007991 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005083 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004968 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005270 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008000 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.003639 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006435 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008981 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005537 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005257 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007991 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004968 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005083 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004801 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003835 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007091 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.003715 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004318 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006393 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008696 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006393 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004318 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008391 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009732 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004329 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005270 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008000 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008981 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.003639 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006435 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005537 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008391 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009732 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004329 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005811 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.004057 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003689 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004304 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006913 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004603 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017733 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005273 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005576 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004856 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006507 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016153 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.009153 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.015246 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010440 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011276 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003684 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005144 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006261 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007036 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009308 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007085 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011169 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014527 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006469 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008424 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005480 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003676 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009153 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015246 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010440 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011276 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003684 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005144 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004856 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006507 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006261 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007036 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011169 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014527 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006469 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008424 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005480 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003676 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005273 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005576 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005811 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004057 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003689 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004304 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006913 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004603 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016153 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007085 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017733 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009308 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007887 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005185 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007887 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005185 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004099 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004099 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005348 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004470 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.003617 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005650 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004490 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005348 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005650 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004490 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004470 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.003617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.003588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1166 % Double Excitation Contribution (+/-): 0.2231 % / 0.6603 % ||T1||/||T2|| : 10.5924 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 | | 0.702825 | | 3 2 | 1 1 | 7 | | -0.702825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020893 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0942 % Double Excitation Contribution (+/-): 0.2313 % / 0.6746 % ||T1||/||T2|| : 10.4592 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 | | 0.990493 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.025053 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021718 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.025053 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021718 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.022187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019035 ******************************************************************************* -------------------------- 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. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7114913867 19.3606654869 2 0.7357953175 20.0220090848 3 0.8162346700 22.2108752119 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.730235616780988 @@ 5 2 -107.705931686016058 @@ 5 3 -107.625492333491081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7274 % Double Excitation Contribution : 3.2726 % ||T1||/||T2|| : 5.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.849199 | | 5 1 | 1 2 | 15 | | -0.376051 | | 6 2 | 1 1 | 29 | | -0.209395 | | 7 3 | 1 1 | 37 | | -0.209395 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038130 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.036889 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039508 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.036889 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039508 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.038564 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.079153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8846 % Double Excitation Contribution : 4.1154 % ||T1||/||T2|| : 4.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.382598 | | 1 5 | 2 1 | 46 | | 0.362744 | | 5 1 | 1 2 | 15 | | 0.822552 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.051066 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.068339 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.047141 | | 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | -0.040696 | | 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | -0.040696 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.047141 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.047498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7010 % Double Excitation Contribution : 4.2990 % ||T1||/||T2|| : 4.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.905188 | | 5 1 | 1 2 | 15 | | -0.320524 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.047771 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.063104 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.063104 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.047771 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.068126 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055498 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.045609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041468 ******************************************************************************* -------------------------- 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. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6516524221 17.7323644291 2 0.6976727903 18.9846423501 3 0.7218478371 19.6424788375 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.790074581431483 @@ 5 2 -107.744054213213005 @@ 5 3 -107.719879166391891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4465 % Double Excitation Contribution (+/-): 0.1548 % / 0.3987 % ||T1||/||T2|| : 13.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.715925 | | 1 5 | 2 1 | 46 | | -0.221684 | | 5 1 | 1 2 | 15 | | -0.552516 | | 6 2 | 1 1 | 29 | | 0.201900 | | 7 3 | 1 1 | 37 | | 0.201900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003006 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003069 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003173 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003222 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003619 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004221 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006897 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005867 | | 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003716 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004237 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006133 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.004008 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004433 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003173 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.006775 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005443 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.006989 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010994 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004534 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004371 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010994 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004534 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007022 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007296 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004445 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003127 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005066 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004350 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003363 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004979 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.008461 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004277 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.010741 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012558 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007626 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014112 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003036 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003565 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003856 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004277 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.010741 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012558 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004979 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007626 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014112 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003036 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003565 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003127 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003856 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.008461 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005066 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004350 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003363 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010633 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003072 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004066 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010633 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003072 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004066 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009570 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007670 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003276 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003466 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.005537 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007216 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006163 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004010 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006049 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003740 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.004214 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003539 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003404 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006705 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003699 | | 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | 0.003076 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010678 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.004140 | | 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003521 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004192 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004904 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004047 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003431 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003427 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004965 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006940 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.003573 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004226 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006995 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004377 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003357 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003490 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004274 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004965 | | 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003118 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006705 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003539 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003404 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003699 | | 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | 0.003076 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010678 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.004140 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004192 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.004904 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003427 | | 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003521 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004047 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003431 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006940 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.003573 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004226 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004965 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006995 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004377 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003357 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003490 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004274 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004965 | | 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003118 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004274 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4333 % Double Excitation Contribution (+/-): 0.1755 % / 0.3912 % ||T1||/||T2|| : 13.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.249520 | | 6 2 | 1 1 | 29 | | -0.630358 | | 6 2 | 2 1 | 30 | | 0.207100 | | 7 3 | 1 1 | 37 | | -0.630358 | | 7 3 | 2 1 | 38 | | 0.207100 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005649 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010394 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005301 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.010505 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004707 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003357 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003295 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003452 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004430 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003981 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004811 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003329 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010967 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006566 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007207 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008298 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003710 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005401 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004563 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003866 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012728 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003551 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003452 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004430 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004811 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003329 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010967 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007207 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008298 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003710 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005401 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004563 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003866 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006566 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009541 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010394 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007016 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005301 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.003879 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003763 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003357 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012728 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005649 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003551 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.010505 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004707 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003295 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003014 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003957 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005649 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005649 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.003214 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.007669 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004000 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.007669 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004000 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004502 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004425 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003317 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003309 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003214 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005562 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006516 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005798 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005589 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004543 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004261 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004892 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004836 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003034 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003750 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006516 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003750 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006370 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.003192 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003957 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.007669 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004000 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003317 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005649 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.003214 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.007669 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004000 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004502 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004425 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005649 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.003214 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003309 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006516 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003750 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005562 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006370 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005798 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.005589 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004892 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004836 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003034 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006516 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003750 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004543 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004261 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.003192 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003981 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003981 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009541 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007016 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.003879 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.003011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.3404 % / 0.8826 % ||T1||/||T2|| : 8.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.621078 | | 1 5 | 2 1 | 46 | | 0.433288 | | 5 1 | 1 2 | 15 | | 0.638289 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.023746 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.023266 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.023266 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5878735922 15.9968541848 2 0.7329449062 19.9444454479 3 0.9568570887 26.0374058751 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.853853411309103 @@ 6 2 -107.708782097307719 @@ 6 3 -107.484869914813629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5406 % Double Excitation Contribution : 3.4594 % ||T1||/||T2|| : 5.2827 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 | | 0.956478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069902 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045159 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052766 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047986 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6830 % Double Excitation Contribution : 3.3170 % ||T1||/||T2|| : 5.3988 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 | | 0.976094 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045463 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.054676 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.054424 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.045949 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062571 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4810 % Double Excitation Contribution : 3.5190 % ||T1||/||T2|| : 5.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974614 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063036 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055542 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069188 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.041598 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037518 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340960590 14.5334930657 2 0.7256225612 19.7451943031 3 0.9468082355 25.7639626700 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.907630944558619 @@ 6 2 -107.716104442369925 @@ 6 3 -107.494918768003842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.2273 % / 0.6106 % ||T1||/||T2|| : 10.8789 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 | | 0.957534 | | 6 1 | 2 2 | 10 | | -0.256859 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021754 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.025280 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020073 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0458 % Double Excitation Contribution (+/-): 0.2435 % / 0.7108 % ||T1||/||T2|| : 10.1880 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 | | 0.986304 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022648 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.027026 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.019587 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026972 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022839 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.026444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8474 % Double Excitation Contribution (+/-): 0.3418 % / 0.8108 % ||T1||/||T2|| : 9.2606 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 | | 0.971890 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032112 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027413 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026124 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028146 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5878735922 15.9968541848 2 0.7329449062 19.9444454479 3 0.9568570887 26.0374058751 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.853853411309089 @@ 7 2 -107.708782097307719 @@ 7 3 -107.484869914813615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5406 % Double Excitation Contribution : 3.4594 % ||T1||/||T2|| : 5.2827 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 | | 0.956478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052766 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047986 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069902 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045159 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6830 % Double Excitation Contribution : 3.3170 % ||T1||/||T2|| : 5.3988 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 | | 0.976094 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.045949 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.054424 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062571 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.054676 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045463 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4810 % Double Excitation Contribution : 3.5190 % ||T1||/||T2|| : 5.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974614 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.041598 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056957 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055542 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063036 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037518 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340960590 14.5334930657 2 0.7256225612 19.7451943031 3 0.9468082355 25.7639626700 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.907630944558605 @@ 7 2 -107.716104442369925 @@ 7 3 -107.494918768003842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.2273 % / 0.6106 % ||T1||/||T2|| : 10.8789 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 | | 0.957534 | | 7 1 | 2 2 | 10 | | -0.256859 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.025280 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020073 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021754 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0458 % Double Excitation Contribution (+/-): 0.2435 % / 0.7108 % ||T1||/||T2|| : 10.1880 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 | | 0.986304 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022839 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.019587 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026972 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.027026 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022648 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.026444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8474 % Double Excitation Contribution (+/-): 0.3418 % / 0.8108 % ||T1||/||T2|| : 9.2606 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 | | 0.971890 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028146 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025776 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027413 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032112 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7583069649 20.6345821714 2 0.7663627774 20.8537919797 3 1.2361522611 33.6374141175 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.683420038615708 @@ 8 2 -107.675364226143429 @@ 8 3 -107.205574742476799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9631 % Double Excitation Contribution : 2.0369 % ||T1||/||T2|| : 6.9349 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 | | -0.675154 | | 7 2 | 1 1 | 7 | | 0.675162 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030137 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6676 % Double Excitation Contribution : 2.3324 % ||T1||/||T2|| : 6.4711 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 | | 0.678699 | | 7 2 | 1 1 | 7 | | 0.678701 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032158 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032158 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030957 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.030957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8577 % Double Excitation Contribution : 3.1423 % ||T1||/||T2|| : 5.5519 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 | | 0.823427 | | 6 3 | 2 1 | 16 | | 0.366845 | | 7 2 | 2 1 | 8 | | 0.366742 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043567 | | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.036392 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043567 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.036393 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.040788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035453 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7267246157 19.7751827314 2 0.7584405956 20.6382184468 3 1.2084463835 32.8834988398 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.715002387874790 @@ 8 2 -107.683286407947975 @@ 8 3 -107.233280619983816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4216 % Double Excitation Contribution (+/-): 0.1567 % / 0.4217 % ||T1||/||T2|| : 13.1112 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 | | 0.670576 | | 6 3 | 2 1 | 16 | | -0.209104 | | 7 2 | 1 1 | 7 | | 0.670568 | | 7 2 | 2 1 | 8 | | -0.209101 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004292 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004038 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005108 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003880 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004654 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004112 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004654 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003880 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003488 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004292 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009923 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005108 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005913 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004038 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003488 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004247 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003163 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008049 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004288 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003503 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005712 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004025 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004828 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005334 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005716 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007625 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.003715 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003146 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003095 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006630 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003129 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003225 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005477 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005257 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003086 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003694 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | 0.003105 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004246 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003163 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005717 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003502 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005712 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004025 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008049 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004288 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004828 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005334 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003095 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003086 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007626 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003717 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003145 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005477 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005257 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003226 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006630 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003129 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003694 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | 0.003105 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004416 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.003178 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004039 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004193 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005118 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003653 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014154 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004939 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004556 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.006476 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006945 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007048 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009397 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011625 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003861 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005041 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003351 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004467 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003777 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004194 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005703 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004426 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004920 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008817 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004057 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005379 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004035 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.003415 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004089 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005686 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004776 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003295 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003415 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004416 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003178 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004039 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004193 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005119 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003653 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009924 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011626 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003861 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005913 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005041 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003352 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006477 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006945 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007049 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009398 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003777 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014155 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004939 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004556 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008817 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004194 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005703 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004426 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004920 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004057 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005378 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004035 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004089 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005685 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004775 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003295 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004467 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.003042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2538 % Double Excitation Contribution (+/-): 0.1916 % / 0.5546 % ||T1||/||T2|| : 11.5334 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 | | 0.679487 | | 7 2 | 1 1 | 7 | | -0.679483 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004248 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004274 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003880 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.005514 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005500 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004132 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004256 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004893 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003925 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004814 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004893 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004256 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003524 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004248 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004274 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003880 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010227 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.005500 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.006514 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005514 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004132 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003524 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004375 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005986 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004154 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015907 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006695 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006561 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005986 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004154 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004619 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004379 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010114 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010307 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004619 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006762 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.007961 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003694 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.005877 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005529 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005380 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004356 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005877 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003908 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004375 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015907 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006695 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006561 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005986 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.004154 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005986 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.004154 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010307 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006762 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004379 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004356 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.005877 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007960 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003693 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005529 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005381 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005877 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003908 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004659 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004248 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004274 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005363 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.003833 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.014917 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.005113 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.004786 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006919 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007570 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007385 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.009965 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.012612 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005099 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.005396 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.005559 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003880 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.004301 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005903 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004654 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.005224 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.009454 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004418 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005554 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004132 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.003676 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004411 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005991 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005143 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003457 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003676 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004659 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004248 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004274 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005363 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003833 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010227 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012612 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005099 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006514 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005396 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006919 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007571 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007385 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009965 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003880 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014917 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005113 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004786 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009455 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004301 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005903 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004654 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005225 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004418 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005554 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004132 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004411 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005991 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005143 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003457 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003924 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005559 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.2464 % / 0.7148 % ||T1||/||T2|| : 10.1509 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 | | -0.707107 | | 6 3 | 2 1 | 16 | | 0.460525 | | 7 2 | 2 1 | 8 | | 0.460526 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.006679 | | 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.007480 | | 5 3 1 2 | 13 1 2 1 | 27 7 | (+) 369 | -0.004253 | | 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.005144 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.005450 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | -0.013796 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.018191 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004739 | | 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | -0.004647 | | 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | -0.005588 | | 6 3 2 2 | 2 1 1 1 | 30 7 | (-) 372 | -0.006328 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.006278 | | 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004744 | | 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.004807 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | 0.004612 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.006409 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | 0.010381 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | 0.014985 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004821 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005562 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.010949 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005561 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.004113 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.004822 | | 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | -0.004647 | | 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | -0.005589 | | 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.005585 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005451 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | -0.013796 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.018191 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005551 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.006280 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.004738 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004612 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.006409 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | 0.010381 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | 0.014985 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | -0.014290 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004151 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.004430 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.005564 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004395 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009642 | | 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.004320 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004027 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.007326 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004027 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006958 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005136 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007304 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005313 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004423 | | 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.004320 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006958 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.005559 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004394 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009642 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.004151 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.007326 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.004430 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.004296 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005139 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005312 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004423 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007305 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012102 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.009669 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007742 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012524 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006527 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009506 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012715 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004130 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007618 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004220 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004961 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.012036 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007010 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004531 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.006123 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005126 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.005241 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.006237 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.006950 | | 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004223 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004531 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005550 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012712 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004130 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007744 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012527 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006527 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009505 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012099 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.012040 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004219 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004960 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007009 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.006124 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005127 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.005242 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.006238 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.006950 | | 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004223 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.010951 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007620 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.004113 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.009671 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (+) 5553 | 0.004464 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | 0.012467 | | 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006185 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005574 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.006765 | | 8 5 1 5 | 3 10 2 1 | 6 50 | (-) 5582 | 0.004452 | | 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.004362 | | 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | -0.004317 | | 6 5 3 5 | 2 9 1 1 | 16 49 | (-) 5567 | 0.005226 | | 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | -0.004297 | | 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | -0.004317 | | 4 5 5 5 | 1 9 1 1 | 23 49 | (-) 5574 | 0.005226 | | 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | -0.004297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003922 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -108.4417270035296070 Iter. 1: Coupled cluster CCSD energy : -108.4481707239312129 Iter. 2: Coupled cluster CCSD energy : -108.4524838194427474 Iter. 3: Coupled cluster CCSD energy : -108.4524102860728476 Iter. 4: Coupled cluster CCSD energy : -108.4524431079035622 Iter. 5: Coupled cluster CCSD energy : -108.4524474544697199 Iter. 6: Coupled cluster CCSD energy : -108.4524477822585737 Iter. 7: Coupled cluster CCSD energy : -108.4524480188105713 Iter. 8: Coupled cluster CCSD energy : -108.4524480055398783 Iter. 9: Coupled cluster CCSD energy : -108.4524479971681075 CCSD energy converged to within 0.10D-07 is -108.452447997168 Final 2-norm of the CC vector function: 2.79072565D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4417270035 Total CCSD energy: -108.4524479972 +--------------------------------------------+ ! 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 0.7324414207 19.9307449091 2 0.7556200704 20.5614680516 3 0.8198419828 22.3090351866 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.720006576498434 @@ 1 2 -107.696827926799628 @@ 1 3 -107.632606014323841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2283 % Double Excitation Contribution : 4.7717 % ||T1||/||T2|| : 4.4673 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 | | 0.859529 | | 1 1 | 2 2 | 15 | | 0.262081 | | 5 5 | 1 1 | 41 | | 0.375936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.050005 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.060621 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051748 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.060621 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051748 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8652 % Double Excitation Contribution : 4.1348 % ||T1||/||T2|| : 4.8151 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 | | -0.448268 | | 1 1 | 2 2 | 15 | | 0.265466 | | 5 5 | 1 1 | 41 | | 0.789450 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.075587 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048511 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.050543 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.052275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8434 % Double Excitation Contribution : 5.1566 % ||T1||/||T2|| : 4.2886 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 | | 0.875806 | | 5 5 | 1 1 | 41 | | -0.383388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.067051 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063673 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051932 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063673 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045416 -------------------------- 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 0.6518145717 17.7367767438 2 0.7173579170 19.5203018945 3 0.8114219906 22.0799155439 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.800633425480598 @@ 1 2 -107.735090080206575 @@ 1 3 -107.641026006521116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2053 % Double Excitation Contribution (+/-): 0.2264 % / 0.5682 % ||T1||/||T2|| : 11.1732 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 | | 0.779908 | | 1 1 | 2 2 | 15 | | -0.206958 | | 5 5 | 1 1 | 41 | | -0.553753 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018337 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6388 % Double Excitation Contribution (+/-): 0.2870 % / 1.0742 % ||T1||/||T2|| : 8.5125 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 | | 0.570089 | | 1 1 | 2 2 | 15 | | 0.502098 | | 5 5 | 1 1 | 41 | | 0.631378 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.030584 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024302 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2566 % Double Excitation Contribution (+/-): 0.3882 % / 1.3552 % ||T1||/||T2|| : 7.5073 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 | | 0.828449 | | 5 5 | 1 1 | 41 | | -0.509229 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.037682 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030752 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 ******************************************************************************* -------------------------- 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 0.6239686393 16.9790503777 2 0.7309064159 19.8889753035 3 0.9021747896 24.5494248250 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.828479357913324 @@ 2 2 -107.721541581306838 @@ 2 3 -107.550273207544762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0591 % Double Excitation Contribution : 4.9409 % ||T1||/||T2|| : 4.3862 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 | | 0.958383 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.096323 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.059778 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.063604 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051941 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.044456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3684 % Double Excitation Contribution : 4.6316 % ||T1||/||T2|| : 4.5377 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 | | 0.971084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058308 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050895 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059794 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.051035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0034 % Double Excitation Contribution : 3.9966 % ||T1||/||T2|| : 4.9011 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 | | 0.973269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045792 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067226 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049389 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.044826 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039983 ******************************************************************************* -------------------------- 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 0.5319075388 14.4739404033 2 0.7133065665 19.4100590409 3 0.8878537179 24.1597286404 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.920540458336873 @@ 2 2 -107.739141430653461 @@ 2 3 -107.564594279255275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0153 % Double Excitation Contribution (+/-): 0.1711 % / 0.8136 % ||T1||/||T2|| : 10.0278 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 | | 0.956380 | | 6 5 | 2 1 | 32 | | -0.257189 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022209 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030853 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025553 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.2687 % / 1.0278 % ||T1||/||T2|| : 8.7254 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 | | 0.979334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030322 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025098 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.029887 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7578 % Double Excitation Contribution (+/-): 0.2919 % / 0.9503 % ||T1||/||T2|| : 8.9162 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 | | 0.974162 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025541 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025081 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.022872 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 ******************************************************************************* -------------------------- 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 0.6239686393 16.9790503777 2 0.7309064159 19.8889753035 3 0.9021747896 24.5494248250 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.828479357913324 @@ 3 2 -107.721541581306809 @@ 3 3 -107.550273207544762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0591 % Double Excitation Contribution : 4.9409 % ||T1||/||T2|| : 4.3862 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 | | 0.958383 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.063604 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051941 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.096323 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.059778 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.044456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3684 % Double Excitation Contribution : 4.6316 % ||T1||/||T2|| : 4.5377 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 | | 0.971084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059794 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.051035 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058308 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0034 % Double Excitation Contribution : 3.9966 % ||T1||/||T2|| : 4.9011 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 | | 0.973269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067226 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.044826 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045792 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049389 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039983 ******************************************************************************* -------------------------- 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 0.5319075388 14.4739404033 2 0.7133065665 19.4100590409 3 0.8878537179 24.1597286404 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.920540458336873 @@ 3 2 -107.739141430653433 @@ 3 3 -107.564594279255275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0153 % Double Excitation Contribution (+/-): 0.1711 % / 0.8136 % ||T1||/||T2|| : 10.0278 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 | | 0.956380 | | 7 5 | 2 1 | 32 | | -0.257189 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030853 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025553 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022209 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.2687 % / 1.0278 % ||T1||/||T2|| : 8.7254 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 | | 0.979334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.029887 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025331 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030322 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7578 % Double Excitation Contribution (+/-): 0.2919 % / 0.9503 % ||T1||/||T2|| : 8.9162 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 | | 0.974162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025541 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.022872 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025081 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 ******************************************************************************* -------------------------- 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 0.9193280896 25.0161898609 2 0.9223676391 25.0989002111 3 1.1708930225 31.8616199043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.533119907575099 @@ 4 2 -107.530080358042568 @@ 4 3 -107.281554974658292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2431 % Double Excitation Contribution : 3.7569 % ||T1||/||T2|| : 5.0614 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 | | 0.692459 | | 3 2 | 1 1 | 7 | | 0.692459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044638 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041707 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041707 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2170 % Double Excitation Contribution : 3.7830 % ||T1||/||T2|| : 5.0432 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 | | 0.692389 | | 3 2 | 1 1 | 7 | | -0.692389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.010794 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.010794 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017044 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015497 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.012544 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.011431 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017044 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.011431 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.012544 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.020193 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.017724 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.031977 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.020964 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017044 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.012544 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.011431 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015497 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017044 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.012544 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.011431 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.013561 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.013561 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.013561 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.013561 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.027060 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011275 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.020193 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.031977 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.017724 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.020964 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.027060 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011275 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010477 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010831 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008822 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010477 | | 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | -0.008032 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038304 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.011794 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010477 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010831 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.010611 | | 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | 0.011066 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038304 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.035153 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024089 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010831 | | 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | 0.009542 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.015587 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.013579 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.034535 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.018242 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.013839 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009807 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.035153 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024089 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010831 | | 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | -0.009542 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.010611 | | 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | -0.011066 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008822 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.015587 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.034535 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.018242 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.013839 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.009807 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.011794 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010477 | | 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | 0.008032 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038304 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.013579 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038304 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.009807 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.009807 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.008140 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.009525 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.009129 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009342 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030410 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.021524 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.008140 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.009525 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.008079 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010676 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008079 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.009129 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009342 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.030410 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.021524 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010676 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008079 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.008079 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.014009 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.014009 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.011114 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.011908 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.008329 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.008087 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.013240 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.011908 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.008329 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.013240 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.011908 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.008087 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.011114 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.011908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.007780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2989 % Double Excitation Contribution : 79.7011 % ||T1||/||T2|| : 0.5047 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 | | -0.446409 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.557105 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.582427 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.189412 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.189412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.090109 Printed all double excitations greater than 0.178551 ******************************************************************************* -------------------------- 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 0.9052716174 24.6336937944 2 0.9238992899 25.1405785487 3 1.1613032965 31.6006701856 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.547176379808107 @@ 4 2 -107.528548707270431 @@ 4 3 -107.291144700658847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9279 % Double Excitation Contribution (+/-): 0.2176 % / 0.8545 % ||T1||/||T2|| : 9.6059 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 | | 0.701253 | | 3 2 | 1 1 | 7 | | 0.701253 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005122 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005122 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007010 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005282 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004573 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004473 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004910 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008678 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005731 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006306 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005229 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009485 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004264 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008615 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014481 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009824 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004910 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008678 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006306 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005731 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005282 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004573 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007010 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004473 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006873 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008011 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006873 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009930 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.013674 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005274 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005291 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005229 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009485 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014481 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004264 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008615 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009824 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009930 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013674 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005291 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005274 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004781 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004495 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005397 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006204 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017634 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005094 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006108 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005815 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005961 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016074 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010060 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.018452 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010583 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012207 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005502 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004784 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006313 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008009 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007761 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006693 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012242 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017722 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006482 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009535 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006927 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004920 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010060 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018452 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010583 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012207 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005502 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004784 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005815 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005961 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004781 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006313 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008009 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012242 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017722 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006482 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009535 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006927 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004920 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005094 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006108 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004495 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005397 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006204 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016074 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006693 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017634 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007761 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.004567 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.004862 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004539 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004543 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014808 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010432 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004567 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004862 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004262 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004539 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004543 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014808 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010432 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004262 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006758 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006758 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005409 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004829 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004648 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004509 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004296 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007099 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006081 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004648 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005409 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007099 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006081 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004509 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004296 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.004142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8276 % Double Excitation Contribution (+/-): 0.2254 % / 0.9470 % ||T1||/||T2|| : 9.1813 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 | | 0.701743 | | 3 2 | 1 1 | 7 | | -0.701743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008200 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.004787 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005451 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007257 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005520 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004803 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | 0.004614 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007257 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | -0.004614 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.005949 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.010402 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | 0.004378 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.008990 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.015695 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.010481 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007257 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004614 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005520 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004803 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007257 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004614 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.006152 | | 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | 0.004440 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005114 | | 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | -0.004440 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.010876 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.014442 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005652 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005351 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005949 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010402 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015695 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004378 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008990 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010481 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010876 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014442 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005351 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005652 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005344 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005543 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005162 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004589 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005344 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006310 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020708 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005022 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006036 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005344 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005543 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005910 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006095 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.017616 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009734 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.018566 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010291 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012082 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005543 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.004849 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006224 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007929 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008859 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006501 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.011973 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.017713 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.006347 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009505 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007017 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.004997 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009734 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018566 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010291 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012082 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005543 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004849 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005910 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006095 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005162 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006224 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007929 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011973 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017713 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006347 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009505 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007017 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004997 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005022 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006036 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004589 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005344 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006310 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.017616 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006501 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020708 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008859 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.004997 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.004997 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.004588 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005002 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004367 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004360 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014758 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010669 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004588 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005002 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004357 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.004367 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | -0.004360 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.014758 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.010669 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004357 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006980 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.006289 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004510 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.004338 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004508 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.007751 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.007869 | | 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | 0.004349 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004338 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006289 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007751 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007869 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004508 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004510 | | 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | -0.004349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.004331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0034 % Double Excitation Contribution (+/-): 1.1371 % / 98.8594 % ||T1||/||T2|| : 0.0059 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 | | 0.002982 | | 2 3 | 2 1 | 15 | | 0.002847 | | 3 2 | 1 1 | 7 | | -0.002982 | | 3 2 | 2 1 | 8 | | -0.002847 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.637462 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.637518 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.206065 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.206065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.001172 Printed all double excitations greater than 0.199997 ******************************************************************************* -------------------------- 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 0.7075449786 19.2532782579 2 0.7353679976 20.0103811178 3 0.8190579609 22.2877008630 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.744903018589824 @@ 5 2 -107.717079999591036 @@ 5 3 -107.633390036315390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4071 % Double Excitation Contribution : 4.5929 % ||T1||/||T2|| : 4.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.828218 | | 5 1 | 1 2 | 15 | | -0.399596 | | 6 2 | 1 1 | 29 | | -0.210898 | | 7 3 | 1 1 | 37 | | -0.210898 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047979 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.050411 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.089325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8711 % Double Excitation Contribution : 5.1289 % ||T1||/||T2|| : 4.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.399594 | | 1 5 | 2 1 | 46 | | 0.405913 | | 5 1 | 1 2 | 15 | | 0.787222 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058645 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.073562 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.046234 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.046234 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.045561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194804 Printed all double excitations greater than 0.045294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7447 % Double Excitation Contribution : 5.2553 % ||T1||/||T2|| : 4.2460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.878575 | | 5 1 | 1 2 | 15 | | -0.363967 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.050572 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.064164 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.064164 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.050572 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.081300 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.054334 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.051221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045849 ******************************************************************************* -------------------------- 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 0.6489698606 17.6593682185 2 0.6926894162 18.8490378432 3 0.7209449845 19.6179109681 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.803478136532050 @@ 5 2 -107.759758580938396 @@ 5 3 -107.731503012646584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2902 % Double Excitation Contribution (+/-): 0.1434 % / 0.5663 % ||T1||/||T2|| : 11.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.711405 | | 1 5 | 2 1 | 46 | | -0.218379 | | 5 1 | 1 2 | 15 | | -0.547184 | | 6 2 | 1 1 | 29 | | 0.213621 | | 7 3 | 1 1 | 37 | | 0.213621 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003399 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004030 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008017 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005137 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004744 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006131 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004342 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009259 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005200 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.007999 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.011673 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004527 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004654 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.011673 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004527 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009123 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008440 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004147 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005736 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003481 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005984 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.009658 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004970 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009846 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.014523 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006465 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016222 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003823 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003880 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004970 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009846 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.014523 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005984 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006465 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016222 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003823 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003880 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.009658 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005736 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003481 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012677 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004633 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004416 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012677 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004633 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004416 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.010294 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008345 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003842 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003842 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004295 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003749 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006010 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007595 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.003873 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005735 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004615 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006270 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003412 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006710 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003940 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006068 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004734 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004328 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003582 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011565 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007429 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010723 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003786 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003633 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007993 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003639 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006066 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003461 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005575 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.009764 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005311 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003612 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005801 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007690 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005079 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004655 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004469 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005575 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011565 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004734 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004328 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003582 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007429 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010723 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003786 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003633 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007993 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003461 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003639 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006066 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.009764 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005311 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003612 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005801 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005575 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007690 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005079 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004655 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004469 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005575 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004469 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1710 % / 0.5450 % ||T1||/||T2|| : 11.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.259386 | | 5 1 | 1 2 | 15 | | -0.221540 | | 6 2 | 1 1 | 29 | | -0.622695 | | 6 2 | 2 1 | 30 | | 0.207654 | | 7 3 | 1 1 | 37 | | -0.622695 | | 7 3 | 2 1 | 38 | | 0.207654 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.004074 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.003432 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004364 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003460 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005059 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009503 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004526 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.011958 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005676 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003779 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003463 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004223 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003627 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003877 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004201 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011707 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006637 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007228 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008948 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003983 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005647 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004075 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004113 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012656 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003456 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004223 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003627 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003877 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004201 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011707 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007228 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008948 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003983 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005647 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004075 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004113 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006637 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003456 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008935 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009503 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007336 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004526 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004227 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012656 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005059 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.011958 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005676 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003779 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003463 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003680 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003864 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003975 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007844 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007844 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003637 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004938 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008671 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004601 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008671 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004601 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003975 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005017 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005702 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007374 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004393 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006696 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003680 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004938 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006012 | | 5 1 2 2 | 11 8 1 1 | 27 22 | (-) 3945 | 0.003407 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008224 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005135 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010262 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004877 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.008427 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005007 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006489 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004197 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005063 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008224 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005063 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006181 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | 0.003407 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004202 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003621 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003864 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008671 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004601 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003975 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007374 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004393 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007844 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003637 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003680 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004938 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003975 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008671 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004601 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005017 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005702 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007844 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004938 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006696 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008224 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005063 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | 0.003407 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006012 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006181 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005135 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010262 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005007 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006489 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004197 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008224 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005063 | | 5 1 3 3 | 2 8 1 1 | 21 25 | (-) 5579 | -0.003407 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004877 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.008427 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004202 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003621 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003877 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003877 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008935 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007336 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6004 % Double Excitation Contribution (+/-): 0.2573 % / 1.1423 % ||T1||/||T2|| : 8.3934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.620682 | | 1 5 | 2 1 | 46 | | 0.462638 | | 5 1 | 1 2 | 15 | | 0.616093 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024875 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.025343 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.025343 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023661 ******************************************************************************* -------------------------- 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 0.5849113246 15.9162467838 2 0.7301604436 19.8686763650 3 0.9530622005 25.9341417146 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.867536672518781 @@ 6 2 -107.722287553595891 @@ 6 3 -107.499385796638236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3454 % Double Excitation Contribution : 4.6546 % ||T1||/||T2|| : 4.5259 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 | | 0.949059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089682 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.048507 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.058166 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057127 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.056012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4918 % Double Excitation Contribution : 4.5082 % ||T1||/||T2|| : 4.6024 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 | | 0.969033 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050174 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.059591 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058512 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050566 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062229 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.044084 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.044432 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4294 % Double Excitation Contribution : 4.5706 % ||T1||/||T2|| : 4.5693 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 | | 0.967580 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057151 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048205 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076973 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046177 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.043334 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042758 ******************************************************************************* -------------------------- 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 0.5322482909 14.4832127387 2 0.7221059468 19.6495023590 3 0.9434359957 25.6721993572 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.920199706270296 @@ 6 2 -107.730342050355205 @@ 6 3 -107.509012001440937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.2019 % / 0.8163 % ||T1||/||T2|| : 9.8599 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 | | 0.955381 | | 6 1 | 2 2 | 10 | | -0.260535 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025560 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031033 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021733 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.024518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1868 % / 1.0462 % ||T1||/||T2|| : 8.9499 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 | | 0.984235 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025379 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030037 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030461 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025507 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.036624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6382 % Double Excitation Contribution (+/-): 0.2909 % / 1.0709 % ||T1||/||T2|| : 8.5107 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 | | 0.971533 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029346 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024344 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028447 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028177 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023339 ******************************************************************************* -------------------------- 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 0.5849113246 15.9162467838 2 0.7301604436 19.8686763650 3 0.9530622005 25.9341417146 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.867536672518781 @@ 7 2 -107.722287553595876 @@ 7 3 -107.499385796638236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3454 % Double Excitation Contribution : 4.6546 % ||T1||/||T2|| : 4.5259 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 | | 0.949059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.058166 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057127 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089682 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.048507 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.056012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4918 % Double Excitation Contribution : 4.5082 % ||T1||/||T2|| : 4.6024 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 | | 0.969033 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050566 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058512 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062229 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.059591 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050174 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.044084 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.044432 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4294 % Double Excitation Contribution : 4.5706 % ||T1||/||T2|| : 4.5693 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 | | 0.967580 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046177 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.043334 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058199 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048205 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057151 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042758 ******************************************************************************* -------------------------- 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 0.5322482909 14.4832127387 2 0.7221059468 19.6495023590 3 0.9434359957 25.6721993572 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.920199706270296 @@ 7 2 -107.730342050355191 @@ 7 3 -107.509012001440937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.2019 % / 0.8163 % ||T1||/||T2|| : 9.8599 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 | | 0.955381 | | 7 1 | 2 2 | 10 | | -0.260535 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031033 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021733 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025560 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.024518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1868 % / 1.0462 % ||T1||/||T2|| : 8.9499 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 | | 0.984235 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025507 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030461 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030037 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025379 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.036624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6382 % Double Excitation Contribution (+/-): 0.2909 % / 1.0709 % ||T1||/||T2|| : 8.5107 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 | | 0.971533 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028177 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030251 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024344 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029346 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023339 ******************************************************************************* -------------------------- 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 0.7543474436 20.5268381166 2 0.7595528517 20.6684844758 3 1.2273246161 33.3972016794 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.698100553529713 @@ 8 2 -107.692895145452226 @@ 8 3 -107.225123381055042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4135 % Double Excitation Contribution : 2.5865 % ||T1||/||T2|| : 6.1370 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 | | -0.672397 | | 7 2 | 1 1 | 7 | | 0.672397 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010619 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006843 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012114 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008009 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008902 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014042 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008902 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.011909 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008106 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010724 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010724 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008106 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006810 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010619 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006843 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012114 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014042 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008902 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008009 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008902 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.011909 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006810 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008294 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007164 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006817 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018560 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010160 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007618 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007460 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016898 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.011314 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007582 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011373 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018560 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010160 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007618 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010415 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.014234 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007750 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016898 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007582 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.006861 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017900 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009235 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009266 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009266 | | 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006864 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017900 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009235 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006864 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011400 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008294 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007164 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006817 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007618 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016898 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016898 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.011314 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007582 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011373 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018560 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010160 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018560 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010160 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010415 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.014234 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007618 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007750 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007460 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007582 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009266 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.006861 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009266 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017900 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009235 | | 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006864 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017900 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009235 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006864 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011400 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010619 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006508 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006843 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.029419 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015249 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008244 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008902 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007006 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.014792 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021384 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021504 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009216 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009051 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008902 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009118 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012114 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.013062 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.010618 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.020461 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008174 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013437 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.011909 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.006965 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012887 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009831 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007445 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.006965 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010619 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006508 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006843 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021504 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009216 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009051 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008902 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.014792 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021384 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012114 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.029419 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015249 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008244 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008902 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007006 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.020461 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.013062 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.010618 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008174 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013437 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.011909 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012887 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009831 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007445 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4515 % Double Excitation Contribution : 3.5485 % ||T1||/||T2|| : 5.2135 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 | | 0.673418 | | 7 2 | 1 1 | 7 | | 0.673418 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057838 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196419 Printed all double excitations greater than 0.037675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5047 % Double Excitation Contribution : 5.4953 % ||T1||/||T2|| : 4.1470 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 | | 0.827031 | | 6 3 | 2 1 | 16 | | 0.344981 | | 7 2 | 2 1 | 8 | | 0.344978 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.051297 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.051297 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.048684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194427 Printed all double excitations greater than 0.046884 ******************************************************************************* -------------------------- 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 0.7226808899 19.6651473565 2 0.7506628783 20.4265759942 3 1.1636421199 31.6643128064 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.729767107260059 @@ 8 2 -107.701785118844981 @@ 8 3 -107.288805877306913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1402 % / 0.5479 % ||T1||/||T2|| : 12.0139 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 | | 0.669228 | | 6 3 | 2 1 | 16 | | -0.212275 | | 7 2 | 1 1 | 7 | | 0.669228 | | 7 2 | 2 1 | 8 | | -0.212275 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004095 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003881 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005161 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004072 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004952 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003843 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004952 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004072 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003542 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004095 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008087 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005161 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005019 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003881 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003542 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004156 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003533 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003414 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009356 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005098 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004178 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005584 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004559 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005835 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004697 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005408 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007026 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003919 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008248 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006987 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006114 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005122 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003512 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008565 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004748 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003333 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005563 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006598 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003691 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003375 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005225 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004156 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003533 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003414 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008248 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005584 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004559 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005835 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004697 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009356 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005098 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005408 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007026 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004178 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003919 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004748 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006987 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006114 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003512 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005563 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006598 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003691 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003333 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008565 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003375 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005122 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005225 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004005 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005455 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004579 | | 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003383 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014369 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006002 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004004 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005935 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006877 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006533 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010265 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010482 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004448 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004530 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004320 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006039 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004053 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006375 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004151 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005093 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009701 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003873 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006608 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.005994 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004187 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006436 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004763 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003815 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004005 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005455 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004579 | | 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003383 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008087 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010482 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005019 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004448 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004530 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005935 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006877 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006533 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010265 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006039 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014369 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006002 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004004 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009701 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004053 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006375 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004151 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005093 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003873 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006608 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005994 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004187 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006436 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004763 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003815 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004320 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 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 : 20.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.1718 % / 0.9015 % ||T1||/||T2|| : 9.6007 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 | | 0.676950 | | 7 2 | 1 1 | 7 | | -0.676950 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029837 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6395 % Double Excitation Contribution (+/-): 0.5932 % / 42.7673 % ||T1||/||T2|| : 1.1429 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 | | -0.730690 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.417033 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.134236 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.417034 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.134236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.150518 Printed all double excitations greater than 0.131697 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 : -108.4524479971681075 Iter. 1: Coupled cluster CC3 energy : -108.4617850591338879 Iter. 2: Coupled cluster CC3 energy : -108.4618994128299363 Iter. 3: Coupled cluster CC3 energy : -108.4620617140310799 Iter. 4: Coupled cluster CC3 energy : -108.4620642424029171 Iter. 5: Coupled cluster CC3 energy : -108.4620631473873260 Iter. 6: Coupled cluster CC3 energy : -108.4620634462297204 Iter. 7: Coupled cluster CC3 energy : -108.4620634560839250 CC3 energy converged to within 0.10D-07 is -108.462063456084 Final 2-norm of the CC vector function: 1.94571637D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4524479972 Total CC3 energy: -108.4620634561 +--------------------------------------------+ ! 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= 0.819842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7306324942 19.8815215153 2 0.7543044482 20.5256681506 3 0.8179009165 22.2562160853 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.731430961908785 @@ 1 2 -107.707759007906134 @@ 1 3 -107.644162539556334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9703 % Double Excitation Contribution : 6.0297 % ||T1||/||T2|| : 3.9477 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 | | 0.861147 | | 1 1 | 2 2 | 15 | | 0.252582 | | 5 5 | 1 1 | 41 | | 0.361732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1092 % Double Excitation Contribution : 4.8908 % ||T1||/||T2|| : 4.4098 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 | | -0.418940 | | 1 1 | 2 2 | 15 | | 0.276234 | | 5 5 | 1 1 | 41 | | 0.796995 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084087 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4200 % Double Excitation Contribution : 6.5800 % ||T1||/||T2|| : 3.7680 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 | | 0.869997 | | 5 5 | 1 1 | 41 | | -0.380256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052688 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052688 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056995 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193308 Printed all double excitations greater than 0.051303 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= 0.817901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730630 19.881453 2 0.754303 20.525637 3 0.817899 22.256170 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.644164229948942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9703 % Double Excitation Contribution : 6.0297 % ||T1||/||T2|| : 3.9477 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 | | 0.861152 | | 1 1 | 2 2 | 15 | | 0.252577 | | 5 5 | 1 1 | 41 | | 0.361725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1092 % Double Excitation Contribution : 4.8908 % ||T1||/||T2|| : 4.4098 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 | | -0.418946 | | 1 1 | 2 2 | 15 | | 0.276228 | | 5 5 | 1 1 | 41 | | 0.796994 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084088 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4200 % Double Excitation Contribution : 6.5800 % ||T1||/||T2|| : 3.7680 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 | | 0.870000 | | 5 5 | 1 1 | 41 | | -0.380248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052687 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052687 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056996 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193308 Printed all double excitations greater than 0.051303 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= 0.754303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730645 19.881863 2 0.754303 20.525635 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.707760238249293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9971 % Double Excitation Contribution : 6.0029 % ||T1||/||T2|| : 3.9571 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 | | 0.861312 | | 1 1 | 2 2 | 15 | | 0.252552 | | 5 5 | 1 1 | 41 | | 0.361731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060209 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071231 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057033 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071231 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057033 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1258 % Double Excitation Contribution : 4.8742 % ||T1||/||T2|| : 4.4177 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 | | -0.419347 | | 1 1 | 2 2 | 15 | | 0.276128 | | 5 5 | 1 1 | 41 | | 0.796954 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.083873 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.053905 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056478 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044155 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.730645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730650 19.882003 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.731413273373548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0073 % Double Excitation Contribution : 5.9927 % ||T1||/||T2|| : 3.9607 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 | | 0.861364 | | 1 1 | 2 2 | 15 | | 0.252578 | | 5 5 | 1 1 | 41 | | 0.361729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060116 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071146 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057003 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071146 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057003 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048960 -------------------------- 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= 0.811422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6510627021 17.7163173312 2 0.7167743120 19.5044211965 3 0.8096609378 22.0319948588 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.811000754000872 @@ 1 2 -107.745289144054809 @@ 1 3 -107.652402518265745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0372 % Double Excitation Contribution (+/-): 0.2840 % / 0.6787 % ||T1||/||T2|| : 10.1423 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 | | 0.783039 | | 1 1 | 2 2 | 15 | | -0.205439 | | 5 5 | 1 1 | 41 | | -0.548528 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021044 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.3643 % / 1.3432 % ||T1||/||T2|| : 7.5870 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 | | 0.556864 | | 1 1 | 2 2 | 15 | | 0.502093 | | 5 5 | 1 1 | 41 | | 0.640652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7285 % Double Excitation Contribution (+/-): 0.5060 % / 1.7655 % ||T1||/||T2|| : 6.5593 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 | | 0.827946 | | 5 5 | 1 1 | 41 | | -0.506742 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043515 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030143 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= 0.809661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651061 17.716271 2 0.716770 19.504313 3 0.809656 22.031848 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.652407908026632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0372 % Double Excitation Contribution (+/-): 0.2840 % / 0.6787 % ||T1||/||T2|| : 10.1422 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 | | 0.783046 | | 1 1 | 2 2 | 15 | | -0.205434 | | 5 5 | 1 1 | 41 | | -0.548520 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021045 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.3643 % / 1.3433 % ||T1||/||T2|| : 7.5870 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 | | 0.556858 | | 1 1 | 2 2 | 15 | | 0.502086 | | 5 5 | 1 1 | 41 | | 0.640663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution (+/-): 0.5060 % / 1.7655 % ||T1||/||T2|| : 6.5593 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 | | 0.827953 | | 5 5 | 1 1 | 41 | | -0.506733 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043516 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030143 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= 0.716770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651061 17.716272 2 0.716759 19.504011 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.745304206708781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0417 % Double Excitation Contribution (+/-): 0.2823 % / 0.6760 % ||T1||/||T2|| : 10.1662 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 | | 0.783036 | | 1 1 | 2 2 | 15 | | -0.205467 | | 5 5 | 1 1 | 41 | | -0.548572 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020977 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3029 % Double Excitation Contribution (+/-): 0.3619 % / 1.3351 % ||T1||/||T2|| : 7.6109 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 | | 0.557136 | | 1 1 | 2 2 | 15 | | 0.502010 | | 5 5 | 1 1 | 41 | | 0.640564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026086 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.035877 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028181 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651060 17.716231 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.811003923004805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.2813 % / 0.6745 % ||T1||/||T2|| : 10.1796 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 | | 0.783082 | | 1 1 | 2 2 | 15 | | -0.205448 | | 5 5 | 1 1 | 41 | | -0.548546 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020942 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 ******************************************************************************* -------------------------- 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= 0.902175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233263930 16.9615739672 2 0.7297665462 19.8579578717 3 0.8983004429 24.4439984882 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.838737063119353 @@ 2 2 -107.732296909902601 @@ 2 3 -107.563763013168114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9521 % Double Excitation Contribution : 6.0479 % ||T1||/||T2|| : 3.9414 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 | | 0.952556 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2356 % Double Excitation Contribution : 5.7644 % ||T1||/||T2|| : 4.0432 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 | | 0.965350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0144 % Double Excitation Contribution : 4.9856 % ||T1||/||T2|| : 4.3655 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 | | 0.968700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052313 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044657 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= 0.898300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623326 16.961571 2 0.729764 19.857899 3 0.898301 24.444018 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.563762291536307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9521 % Double Excitation Contribution : 6.0479 % ||T1||/||T2|| : 3.9414 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 | | 0.952556 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2356 % Double Excitation Contribution : 5.7644 % ||T1||/||T2|| : 4.0432 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 | | 0.965350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0144 % Double Excitation Contribution : 4.9856 % ||T1||/||T2|| : 4.3655 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 | | 0.968699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052312 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044657 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= 0.729764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623379 16.962998 2 0.729773 19.858134 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.732290455652446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0085 % Double Excitation Contribution : 5.9915 % ||T1||/||T2|| : 3.9611 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 | | 0.952874 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110942 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065466 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074173 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057174 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2995 % Double Excitation Contribution : 5.7005 % ||T1||/||T2|| : 4.0672 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 | | 0.965686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.066727 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055368 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069011 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623412 16.963895 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.838651756964353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0405 % Double Excitation Contribution : 5.9595 % ||T1||/||T2|| : 3.9724 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 | | 0.953055 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110504 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065342 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073852 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057058 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048824 ******************************************************************************* -------------------------- 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= 0.887854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5321980209 14.4818448236 2 0.7128019493 19.3963277077 3 0.8846850155 24.0735038615 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.929865435143881 @@ 2 2 -107.749261506793587 @@ 2 3 -107.577378440586827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.2024 % / 0.9734 % ||T1||/||T2|| : 9.1677 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 | | 0.955155 | | 6 5 | 2 1 | 32 | | -0.258482 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3895 % Double Excitation Contribution (+/-): 0.3392 % / 1.2713 % ||T1||/||T2|| : 7.8162 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 | | 0.977714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3761 % / 1.1980 % ||T1||/||T2|| : 7.9075 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 | | 0.973348 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 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= 0.884685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532195 14.481768 2 0.712796 19.396161 3 0.884681 24.073400 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.577382243612035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.2024 % / 0.9734 % ||T1||/||T2|| : 9.1677 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 | | 0.955155 | | 6 5 | 2 1 | 32 | | -0.258482 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3895 % Double Excitation Contribution (+/-): 0.3392 % / 1.2713 % ||T1||/||T2|| : 7.8162 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 | | 0.977714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3761 % / 1.1980 % ||T1||/||T2|| : 7.9075 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 | | 0.973348 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 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= 0.712796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532231 14.482752 2 0.712785 19.395877 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.749278079274859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2010 % / 0.9656 % ||T1||/||T2|| : 9.2042 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 | | 0.955238 | | 6 5 | 2 1 | 32 | | -0.258317 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023910 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035655 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028057 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4067 % Double Excitation Contribution (+/-): 0.3352 % / 1.2581 % ||T1||/||T2|| : 7.8590 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 | | 0.977802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034584 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027210 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034295 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025245 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532276 14.483972 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.929787277374643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8423 % Double Excitation Contribution (+/-): 0.1997 % / 0.9580 % ||T1||/||T2|| : 9.2400 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 | | 0.955318 | | 6 5 | 2 1 | 32 | | -0.258168 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023849 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035415 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.027963 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.029799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021519 ******************************************************************************* -------------------------- 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= 0.902175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233263930 16.9615739672 2 0.7297665462 19.8579578717 3 0.8983004429 24.4439984882 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.838737063119353 @@ 3 2 -107.732296909902601 @@ 3 3 -107.563763013168114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9521 % Double Excitation Contribution : 6.0479 % ||T1||/||T2|| : 3.9414 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 | | 0.952556 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2356 % Double Excitation Contribution : 5.7644 % ||T1||/||T2|| : 4.0432 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 | | 0.965350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0144 % Double Excitation Contribution : 4.9856 % ||T1||/||T2|| : 4.3655 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 | | 0.968700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052313 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044657 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= 0.898300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623326 16.961571 2 0.729764 19.857899 3 0.898301 24.444018 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.563762291536307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9521 % Double Excitation Contribution : 6.0479 % ||T1||/||T2|| : 3.9414 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 | | 0.952556 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2356 % Double Excitation Contribution : 5.7644 % ||T1||/||T2|| : 4.0432 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 | | 0.965350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0144 % Double Excitation Contribution : 4.9856 % ||T1||/||T2|| : 4.3655 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 | | 0.968699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052312 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044657 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= 0.729764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623379 16.962998 2 0.729773 19.858134 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.732290455652446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0085 % Double Excitation Contribution : 5.9915 % ||T1||/||T2|| : 3.9611 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 | | 0.952874 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074173 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057174 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110942 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065466 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2995 % Double Excitation Contribution : 5.7005 % ||T1||/||T2|| : 4.0672 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 | | 0.965686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069011 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055835 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.066727 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623412 16.963895 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.838651756964353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0405 % Double Excitation Contribution : 5.9595 % ||T1||/||T2|| : 3.9724 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 | | 0.953055 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073852 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057058 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110504 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065342 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048824 ******************************************************************************* -------------------------- 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= 0.887854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5321980209 14.4818448236 2 0.7128019493 19.3963277077 3 0.8846850155 24.0735038615 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.929865435143881 @@ 3 2 -107.749261506793587 @@ 3 3 -107.577378440586827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.2024 % / 0.9734 % ||T1||/||T2|| : 9.1677 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 | | 0.955155 | | 7 5 | 2 1 | 32 | | -0.258482 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3895 % Double Excitation Contribution (+/-): 0.3392 % / 1.2713 % ||T1||/||T2|| : 7.8162 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 | | 0.977714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3761 % / 1.1980 % ||T1||/||T2|| : 7.9075 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 | | 0.973348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 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= 0.884685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532195 14.481768 2 0.712796 19.396161 3 0.884681 24.073400 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.577382243612035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.2024 % / 0.9734 % ||T1||/||T2|| : 9.1677 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 | | 0.955155 | | 7 5 | 2 1 | 32 | | -0.258482 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3895 % Double Excitation Contribution (+/-): 0.3392 % / 1.2713 % ||T1||/||T2|| : 7.8162 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 | | 0.977714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3761 % / 1.1980 % ||T1||/||T2|| : 7.9075 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 | | 0.973348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 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= 0.712796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532231 14.482752 2 0.712785 19.395877 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.749278079274859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2010 % / 0.9656 % ||T1||/||T2|| : 9.2042 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 | | 0.955238 | | 7 5 | 2 1 | 32 | | -0.258317 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035655 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028057 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023910 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4067 % Double Excitation Contribution (+/-): 0.3352 % / 1.2581 % ||T1||/||T2|| : 7.8590 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 | | 0.977802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034295 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027592 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034584 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025245 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532276 14.483972 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.929787277374643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8423 % Double Excitation Contribution (+/-): 0.1997 % / 0.9580 % ||T1||/||T2|| : 9.2400 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 | | 0.955318 | | 7 5 | 2 1 | 32 | | -0.258168 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035415 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.027963 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023849 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.029799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021519 ******************************************************************************* -------------------------- 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= 1.170893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9157900186 24.9199140506 2 0.9188900452 25.0042700678 3 1.0833831013 29.4803538158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.546273437527447 @@ 4 2 -107.543173410843266 @@ 4 3 -107.378680354794071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3315 % Double Excitation Contribution : 4.6685 % ||T1||/||T2|| : 4.5189 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 | | 0.689192 | | 3 2 | 1 1 | 7 | | 0.689192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.050050 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047685 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047685 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.050050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2427 % Double Excitation Contribution : 4.7573 % ||T1||/||T2|| : 4.4744 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 | | 0.688884 | | 3 2 | 1 1 | 7 | | -0.688884 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044095 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.044095 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.044095 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8353 % Double Excitation Contribution : 96.1647 % ||T1||/||T2|| : 0.1997 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 | | -0.186540 | | 8 5 | 1 1 | 21 | | 0.057231 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607510 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.658141 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202457 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.039168 Printed all double excitations greater than 0.196127 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.083383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.915869 24.922055 2 0.918968 25.006391 3 1.085537 29.538971 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.085537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.915868 24.922034 2 0.918967 25.006371 3 1.085486 29.537569 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.376577751417699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3606 % Double Excitation Contribution : 4.6394 % ||T1||/||T2|| : 4.5337 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 | | 0.689297 | | 3 2 | 1 1 | 7 | | 0.689297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049878 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047515 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047515 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2741 % Double Excitation Contribution : 4.7259 % ||T1||/||T2|| : 4.4900 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 | | 0.688997 | | 3 2 | 1 1 | 7 | | -0.688997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043927 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043927 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043927 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9480 % Double Excitation Contribution : 96.0520 % ||T1||/||T2|| : 0.2027 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 | | -0.189466 | | 8 5 | 1 1 | 21 | | 0.057434 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607592 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.656697 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202743 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.039739 Printed all double excitations greater than 0.196012 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= 0.918967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916013 24.925982 2 0.919110 25.010245 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= 0.919110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916013 24.925980 2 0.919110 25.010244 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.542953871222011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4103 % Double Excitation Contribution : 4.5897 % ||T1||/||T2|| : 4.5594 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 | | 0.689476 | | 3 2 | 1 1 | 7 | | 0.689476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3276 % Double Excitation Contribution : 4.6724 % ||T1||/||T2|| : 4.5169 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 | | 0.689190 | | 3 2 | 1 1 | 7 | | -0.689190 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043639 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043639 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043639 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043231 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916014 24.926011 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.546049389464585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4103 % Double Excitation Contribution : 4.5897 % ||T1||/||T2|| : 4.5594 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 | | 0.689476 | | 3 2 | 1 1 | 7 | | 0.689476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 ******************************************************************************* -------------------------- 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= 1.161303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9022908577 24.5525831990 2 0.9205010808 25.0481085762 3 1.0648761170 28.9767531555 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.559772598346839 @@ 4 2 -107.541562375250891 @@ 4 3 -107.397187339091573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6396 % Double Excitation Contribution (+/-): 0.2791 % / 1.0813 % ||T1||/||T2|| : 8.5152 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 | | 0.700277 | | 3 2 | 1 1 | 7 | | 0.700277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005250 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005250 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007531 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006560 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005433 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005281 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009305 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006687 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005840 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010205 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009072 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017427 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011216 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005281 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009305 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006687 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006560 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005433 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007531 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007624 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008947 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007624 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012361 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016566 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006194 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006466 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005840 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010205 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017427 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009072 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011216 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012361 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016566 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006466 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006194 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004913 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005189 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005762 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006525 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020538 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005339 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006316 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006006 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006268 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018631 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011759 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021446 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012868 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014434 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005948 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005195 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006591 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008354 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008228 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007051 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014571 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020426 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007333 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010421 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007348 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005218 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011759 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021446 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012868 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014434 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005948 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005195 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006006 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006268 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004913 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006591 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008354 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014571 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020426 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007333 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010421 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007348 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005218 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005339 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006316 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005189 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005762 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006525 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018631 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007051 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020538 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008228 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005307 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005290 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004702 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004748 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018147 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012103 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005307 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005290 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004702 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004748 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018147 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012103 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006919 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006919 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005230 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005599 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005515 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004918 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007941 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006512 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005599 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007941 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006512 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005515 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004918 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.004665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5046 % Double Excitation Contribution (+/-): 0.2914 % / 1.2040 % ||T1||/||T2|| : 8.1161 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 | | 0.700602 | | 3 2 | 1 1 | 7 | | -0.700602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008631 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005532 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007754 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006901 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005684 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007754 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006590 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011158 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009475 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019053 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.012018 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007754 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006901 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005684 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007754 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007252 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005533 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013506 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017637 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006637 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006606 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006590 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011158 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019053 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009475 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.012018 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013506 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017637 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006606 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006637 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005747 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006038 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005253 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005294 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005747 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006630 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023536 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005276 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006241 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005747 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006038 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006117 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006428 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020375 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011542 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021637 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012670 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014419 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006038 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005288 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006520 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008285 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009417 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006861 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014414 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020511 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007230 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010397 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007454 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011542 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021637 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012670 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014419 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006038 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005288 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006117 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006428 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005253 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006520 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008285 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014414 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020511 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007230 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010397 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007454 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005306 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005276 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006241 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005294 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005747 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006630 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020375 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006861 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023536 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009417 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005306 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005306 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005428 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005551 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018531 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012575 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005428 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005551 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018531 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012575 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007191 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007191 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007084 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004931 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005289 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005187 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008665 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008419 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005289 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007084 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008665 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008419 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005187 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.004892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution (+/-): 0.9900 % / 99.0020 % ||T1||/||T2|| : 0.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.006157 | | 3 2 | 1 1 | 7 | | -0.006157 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.616802 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.664046 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208114 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.001795 Printed all double excitations greater than 0.199992 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902357 24.554388 2 0.920585 25.050395 3 1.067339 29.043773 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.067339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902359 24.554450 2 0.920587 25.050457 3 1.067278 29.042115 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.394785346354610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6497 % Double Excitation Contribution (+/-): 0.2769 % / 1.0734 % ||T1||/||T2|| : 8.5474 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 | | 0.700312 | | 3 2 | 1 1 | 7 | | 0.700312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005249 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005249 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007521 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006516 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005404 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005274 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009292 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006675 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005821 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010186 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009063 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017304 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011173 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005274 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009292 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006675 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006516 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005404 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007521 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007603 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008919 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007603 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012272 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016477 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006176 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006425 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005821 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010186 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017304 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009063 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011173 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012272 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016477 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006425 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006176 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004909 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005166 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005754 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006520 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020435 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005338 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006317 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006003 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006266 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018539 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011688 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021336 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012786 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014357 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005936 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005185 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006590 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008352 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008227 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007048 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014481 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020330 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007302 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010392 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007339 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005209 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011688 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021336 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012786 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014357 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005936 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005185 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006003 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006266 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004909 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006590 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008352 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014481 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020330 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007302 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010392 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007339 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005209 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005338 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006317 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005166 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005754 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006520 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018539 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007048 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020435 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008227 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005288 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005281 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004743 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018031 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012059 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005288 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005281 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004743 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018031 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012059 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006918 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006918 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005217 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005571 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005490 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004900 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007919 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006504 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005571 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007919 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006504 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005490 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004900 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.004648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5161 % Double Excitation Contribution (+/-): 0.2890 % / 1.1949 % ||T1||/||T2|| : 8.1480 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 | | 0.700643 | | 3 2 | 1 1 | 7 | | -0.700643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008629 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005507 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007744 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006850 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005655 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007744 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006573 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011139 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009464 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018923 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011971 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007744 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006850 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005655 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007744 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007215 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005523 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013412 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017537 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006618 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006561 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006573 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011139 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018923 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009464 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011971 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013412 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017537 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006561 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006618 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005738 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006024 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005250 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005272 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005738 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006625 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023431 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005274 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006242 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005738 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006024 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006113 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006425 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020280 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011465 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021518 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012582 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014334 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006024 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005277 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006518 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008281 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009412 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006858 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014315 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020405 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007199 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010368 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007444 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005296 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011465 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021518 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012582 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014334 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006024 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005277 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006113 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006425 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005250 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006518 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008281 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014315 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020405 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007199 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010368 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007444 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005296 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005274 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006242 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005272 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005738 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006625 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020280 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006858 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023431 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009412 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005296 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005296 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005412 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005539 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018396 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012517 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005412 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005539 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018396 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012517 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007189 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007189 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007065 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004919 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005265 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005167 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008643 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008409 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005265 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007065 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008643 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008409 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005167 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.004873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0076 % Double Excitation Contribution (+/-): 0.9955 % / 98.9969 % ||T1||/||T2|| : 0.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.005980 | | 3 2 | 1 1 | 7 | | -0.005980 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.617381 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.662764 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208477 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.001749 Printed all double excitations greater than 0.199992 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902461 24.557208 2 0.920712 25.053851 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= 0.920712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902461 24.557210 2 0.920712 25.053854 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.541351241110036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.2738 % / 1.0623 % ||T1||/||T2|| : 8.5935 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 | | 0.700361 | | 3 2 | 1 1 | 7 | | 0.700361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005241 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005241 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007504 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006454 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005366 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005263 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009273 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005799 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006663 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005798 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010165 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009051 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017124 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011101 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005263 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009273 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006663 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005799 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006454 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005366 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007504 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007581 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008892 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007581 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012143 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016341 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006141 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006366 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005798 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010165 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017124 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009051 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011101 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012143 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016341 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006366 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006141 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005143 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005744 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006512 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020313 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005334 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006315 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005996 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018428 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011590 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021181 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012673 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014251 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005918 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005173 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006585 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008217 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007042 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014353 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020191 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007267 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010360 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007324 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005198 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011590 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021181 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012673 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014251 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005918 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005173 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005996 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006585 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014353 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020191 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007267 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010360 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007324 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005198 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005334 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006315 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005143 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005744 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006512 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018428 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007042 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020313 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008217 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005258 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005268 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004700 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017843 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011979 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005258 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005268 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004700 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017843 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011979 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006909 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006909 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006054 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005205 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005528 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005441 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004875 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007891 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006493 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005528 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006054 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007891 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006493 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005441 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004875 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.004624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5323 % Double Excitation Contribution (+/-): 0.2857 % / 1.1820 % ||T1||/||T2|| : 8.1936 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 | | 0.700701 | | 3 2 | 1 1 | 7 | | -0.700701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008611 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005478 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005593 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005593 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007728 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006782 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005616 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007728 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006547 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011116 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009453 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018718 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011893 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007728 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006782 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005616 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007728 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007167 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005512 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013275 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017378 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006579 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006498 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006547 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011116 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018718 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009453 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011893 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013275 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017378 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006498 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006579 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005727 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006004 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005248 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005248 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005727 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006618 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023300 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005271 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006240 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005727 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006004 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006106 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006420 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020164 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011362 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021361 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012463 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014223 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006004 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005265 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006513 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008273 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009400 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006852 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014181 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020263 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010336 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007429 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005285 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011362 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021361 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012463 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014223 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006004 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005265 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006106 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006420 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005248 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006513 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008273 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014181 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020263 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007163 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010336 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007429 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005285 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005271 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006240 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005248 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005727 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006618 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020164 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006852 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023300 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009400 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005285 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005285 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005377 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005519 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018182 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012423 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005377 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005519 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018182 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012423 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007177 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007177 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007040 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004907 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005225 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005139 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008612 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008394 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005225 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007040 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008612 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008394 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005139 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.004846 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.902473 24.557528 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.559590883654380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6654 % Double Excitation Contribution (+/-): 0.2735 % / 1.0612 % ||T1||/||T2|| : 8.5980 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 | | 0.700366 | | 3 2 | 1 1 | 7 | | 0.700366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005242 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005242 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007501 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006448 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005362 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005260 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009270 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005798 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006660 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005794 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010162 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009050 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017111 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011097 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005260 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009270 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006660 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005798 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006448 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005362 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007501 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007576 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008886 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007576 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012133 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016329 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006139 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006361 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005794 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010162 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017111 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009050 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011097 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012133 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016329 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006361 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006139 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005136 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005743 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006510 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020298 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005333 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006314 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005995 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018414 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011581 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021168 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012663 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014242 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005916 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005171 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006584 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008213 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007041 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014342 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020180 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007262 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010355 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007323 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005196 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011581 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021168 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012663 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014242 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005916 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005171 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005995 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006584 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014342 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020180 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007262 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010355 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007323 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005196 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005333 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006314 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005136 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005743 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006510 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018414 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007041 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020298 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008213 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005255 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005266 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017827 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011972 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005255 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005266 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017827 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011972 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006910 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006910 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006051 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005203 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005523 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005437 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004872 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007887 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006492 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005523 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006051 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007887 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006492 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005437 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004872 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.004621 ******************************************************************************* -------------------------- 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= 0.819058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7063181420 19.2198943352 2 0.7336177555 19.9627546080 3 0.8179317733 22.2570557406 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.755745314128177 @@ 5 2 -107.728445700588196 @@ 5 3 -107.644131682792917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5180 % Double Excitation Contribution : 5.4820 % ||T1||/||T2|| : 4.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.818912 | | 5 1 | 1 2 | 15 | | -0.406138 | | 6 2 | 1 1 | 29 | | -0.211559 | | 7 3 | 1 1 | 37 | | -0.211559 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.407064 | | 1 5 | 2 1 | 46 | | 0.392108 | | 5 1 | 1 2 | 15 | | 0.781910 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3527 % Double Excitation Contribution : 6.6473 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.877546 | | 5 1 | 1 2 | 15 | | -0.346978 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055675 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055675 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 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= 0.817932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706318 19.219896 2 0.733617 19.962740 3 0.817931 22.257038 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.644132348732654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5180 % Double Excitation Contribution : 5.4820 % ||T1||/||T2|| : 4.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.818913 | | 5 1 | 1 2 | 15 | | -0.406137 | | 6 2 | 1 1 | 29 | | -0.211559 | | 7 3 | 1 1 | 37 | | -0.211559 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.407062 | | 1 5 | 2 1 | 46 | | 0.392107 | | 5 1 | 1 2 | 15 | | 0.781912 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3527 % Double Excitation Contribution : 6.6473 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.877547 | | 5 1 | 1 2 | 15 | | -0.346975 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055676 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055676 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 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= 0.733617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706353 19.220838 2 0.733639 19.963319 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.728424946185697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5432 % Double Excitation Contribution : 5.4568 % ||T1||/||T2|| : 4.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.819045 | | 5 1 | 1 2 | 15 | | -0.406268 | | 6 2 | 1 1 | 29 | | -0.211489 | | 7 3 | 1 1 | 37 | | -0.211489 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051775 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053766 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6205 % Double Excitation Contribution : 6.3795 % ||T1||/||T2|| : 3.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.407244 | | 1 5 | 2 1 | 46 | | 0.392154 | | 5 1 | 1 2 | 15 | | 0.782033 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064138 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081646 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054598 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054598 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193515 Printed all double excitations greater than 0.050515 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706366 19.221199 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.755697360666133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5504 % Double Excitation Contribution : 5.4496 % ||T1||/||T2|| : 4.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.819099 | | 5 1 | 1 2 | 15 | | -0.406278 | | 6 2 | 1 1 | 29 | | -0.211466 | | 7 3 | 1 1 | 37 | | -0.211466 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051742 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053741 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194474 Printed all double excitations greater than 0.046689 ******************************************************************************* -------------------------- 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= 0.720945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6488489934 17.6560792524 2 0.6917585706 18.8237082462 3 0.7204392574 19.6041494323 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.813214462729334 @@ 5 2 -107.770304885446237 @@ 5 3 -107.741624198710355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.1707 % / 0.6682 % ||T1||/||T2|| : 10.8722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.709516 | | 1 5 | 2 1 | 46 | | -0.217005 | | 5 1 | 1 2 | 15 | | -0.548778 | | 6 2 | 1 1 | 29 | | 0.214108 | | 7 3 | 1 1 | 37 | | 0.214108 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004271 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004271 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003802 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003802 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.003664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1683 % Double Excitation Contribution (+/-): 0.2013 % / 0.6304 % ||T1||/||T2|| : 10.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.237494 | | 5 1 | 1 2 | 15 | | -0.220017 | | 6 2 | 1 1 | 29 | | -0.626425 | | 6 2 | 2 1 | 30 | | 0.208780 | | 7 3 | 1 1 | 37 | | -0.626425 | | 7 3 | 2 1 | 38 | | 0.208780 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004308 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004308 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2477 % Double Excitation Contribution (+/-): 0.3277 % / 1.4246 % ||T1||/||T2|| : 7.4878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.622033 | | 1 5 | 2 1 | 46 | | 0.454164 | | 5 1 | 1 2 | 15 | | 0.617665 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026475 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= 0.720439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648849 17.656069 2 0.691758 18.823704 3 0.720438 19.604120 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.741625270023434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.1707 % / 0.6682 % ||T1||/||T2|| : 10.8722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.709517 | | 1 5 | 2 1 | 46 | | -0.217005 | | 5 1 | 1 2 | 15 | | -0.548779 | | 6 2 | 1 1 | 29 | | 0.214105 | | 7 3 | 1 1 | 37 | | 0.214105 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004270 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004270 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003801 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003801 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.003664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1683 % Double Excitation Contribution (+/-): 0.2013 % / 0.6304 % ||T1||/||T2|| : 10.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.237494 | | 5 1 | 1 2 | 15 | | -0.220018 | | 6 2 | 1 1 | 29 | | -0.626425 | | 6 2 | 2 1 | 30 | | 0.208780 | | 7 3 | 1 1 | 37 | | -0.626425 | | 7 3 | 2 1 | 38 | | 0.208780 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2477 % Double Excitation Contribution (+/-): 0.3277 % / 1.4246 % ||T1||/||T2|| : 7.4878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.622033 | | 1 5 | 2 1 | 46 | | 0.454164 | | 5 1 | 1 2 | 15 | | 0.617665 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026475 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= 0.691758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648848 17.656052 2 0.691770 18.824032 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.770292986495321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1620 % Double Excitation Contribution (+/-): 0.1704 % / 0.6676 % ||T1||/||T2|| : 10.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.709558 | | 1 5 | 2 1 | 46 | | -0.217008 | | 5 1 | 1 2 | 15 | | -0.548820 | | 6 2 | 1 1 | 29 | | 0.214015 | | 7 3 | 1 1 | 37 | | 0.214015 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004330 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008257 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005505 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005227 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006222 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004442 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011211 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006210 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008255 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013273 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013273 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010629 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009165 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004421 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003738 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003997 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006169 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010355 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005186 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011148 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016377 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006863 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017473 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004266 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005186 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011148 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016377 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006169 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006863 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017473 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003738 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004266 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010355 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003997 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013878 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013878 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003955 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011120 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008549 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004091 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004091 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004877 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003964 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007946 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004068 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005763 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004803 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007431 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006856 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004609 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006765 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005167 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004801 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003800 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013221 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008236 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012370 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003975 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004120 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009018 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003762 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005980 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011013 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005833 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003774 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006454 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008540 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005509 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004817 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005980 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013221 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005167 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004801 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003800 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008236 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012370 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003975 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004120 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009018 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003762 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011013 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005833 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003774 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006454 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005980 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008540 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005509 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004817 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005980 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004817 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.003662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1691 % Double Excitation Contribution (+/-): 0.2010 % / 0.6298 % ||T1||/||T2|| : 10.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.237563 | | 5 1 | 1 2 | 15 | | -0.220082 | | 6 2 | 1 1 | 29 | | -0.626411 | | 6 2 | 2 1 | 30 | | 0.208755 | | 7 3 | 1 1 | 37 | | -0.626411 | | 7 3 | 2 1 | 38 | | 0.208755 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005126 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004989 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003742 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005340 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011050 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004814 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013773 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005987 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003952 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004162 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004473 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012476 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006880 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008673 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010638 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004319 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006134 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004304 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014412 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004162 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004167 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004473 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012476 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008673 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010638 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004319 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006134 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004304 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006880 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010640 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011050 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007716 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004814 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004381 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014412 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005340 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013773 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005987 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003952 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004101 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004160 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008493 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008493 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004199 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005239 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009280 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009280 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004160 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005568 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006150 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007957 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004998 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007065 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003994 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005239 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006868 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008747 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006056 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011511 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005344 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009108 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005359 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006948 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004408 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008747 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006518 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004465 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004018 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004101 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009280 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004160 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007957 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004998 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008493 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004199 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003994 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005239 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004160 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009280 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005568 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006150 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008493 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005239 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007065 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008747 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006868 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006518 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006056 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011511 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005359 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006948 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004408 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008747 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005344 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009108 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004465 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004018 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004167 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004167 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010640 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007716 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003646 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648850 17.656102 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.813213619478475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1635 % Double Excitation Contribution (+/-): 0.1701 % / 0.6664 % ||T1||/||T2|| : 10.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.709570 | | 1 5 | 2 1 | 46 | | -0.217002 | | 5 1 | 1 2 | 15 | | -0.548837 | | 6 2 | 1 1 | 29 | | 0.214005 | | 7 3 | 1 1 | 37 | | 0.214005 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004327 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008256 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005498 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005221 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006220 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004441 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011185 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006195 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008254 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013251 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004729 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004728 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013251 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004729 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010608 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009156 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004417 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003731 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006298 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003989 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006167 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010350 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005183 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011131 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016356 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006861 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017461 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004260 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005183 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011131 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016356 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006167 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006861 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017461 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003731 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004260 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010350 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006298 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003989 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013861 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004507 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013861 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004507 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003944 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011107 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008547 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004088 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004088 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004870 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003962 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006026 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007942 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004066 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005762 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004801 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007416 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006855 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004599 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006755 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005162 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004795 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003798 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013204 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008230 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012347 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003974 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004114 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009009 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006630 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003760 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005976 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010998 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005829 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003772 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006446 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008527 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005503 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004882 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004813 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005976 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013204 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005162 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004795 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003798 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008230 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012347 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003974 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004114 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009009 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003760 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006630 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010998 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005829 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003772 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006446 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005976 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008527 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005503 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004882 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004813 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005976 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004813 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.003658 ******************************************************************************* -------------------------- 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= 0.953062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5841053908 15.8943162074 2 0.7301128050 19.8673800533 3 0.9486364665 25.8137113654 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.877958065313848 @@ 6 2 -107.731950651091452 @@ 6 3 -107.513426989587728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 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 | | 0.944106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1237 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 | | 0.963513 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2071 % Double Excitation Contribution : 5.7929 % ||T1||/||T2|| : 4.0327 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 | | 0.961240 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048137 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= 0.948636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584104 15.894272 2 0.730111 19.867343 3 0.948637 25.813739 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.513425981722037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 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 | | 0.944106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1237 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 | | 0.963513 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2071 % Double Excitation Contribution : 5.7929 % ||T1||/||T2|| : 4.0327 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 | | 0.961240 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048137 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= 0.730111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584130 15.894974 2 0.730135 19.867997 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.731927997009706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3870 % Double Excitation Contribution : 5.6130 % ||T1||/||T2|| : 4.1007 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 | | 0.944460 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102105 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053107 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067056 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062248 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194306 Printed all double excitations greater than 0.047383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5214 % Double Excitation Contribution : 5.4786 % ||T1||/||T2|| : 4.1537 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 | | 0.963911 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054567 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.068921 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067108 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055308 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.070576 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.051925 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.048681 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584153 15.895603 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.877910780242232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4267 % Double Excitation Contribution : 5.5733 % ||T1||/||T2|| : 4.1161 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 | | 0.944663 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101610 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052970 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066699 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062098 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047216 ******************************************************************************* -------------------------- 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= 0.943436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5315398770 14.4639358163 2 0.7224591586 19.6591137400 3 0.9396949337 25.5703998821 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.930523579072286 @@ 6 2 -107.739604297506858 @@ 6 3 -107.522368522344962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2428 % / 0.9846 % ||T1||/||T2|| : 8.9706 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 | | 0.954192 | | 6 1 | 2 2 | 10 | | -0.261269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4882 % Double Excitation Contribution (+/-): 0.2280 % / 1.2839 % ||T1||/||T2|| : 8.0712 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 | | 0.982824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2547 % Double Excitation Contribution (+/-): 0.3770 % / 1.3683 % ||T1||/||T2|| : 7.5030 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 | | 0.969972 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026422 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= 0.939695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531536 14.463819 2 0.722453 19.658949 3 0.939689 25.570251 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.522373997952599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2428 % / 0.9846 % ||T1||/||T2|| : 8.9706 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 | | 0.954192 | | 6 1 | 2 2 | 10 | | -0.261269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4882 % Double Excitation Contribution (+/-): 0.2280 % / 1.2839 % ||T1||/||T2|| : 8.0712 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 | | 0.982824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2547 % Double Excitation Contribution (+/-): 0.3770 % / 1.3683 % ||T1||/||T2|| : 7.5030 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 | | 0.969972 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026422 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= 0.722453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531579 14.464997 2 0.722451 19.658895 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.739612323248494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7858 % Double Excitation Contribution (+/-): 0.2403 % / 0.9739 % ||T1||/||T2|| : 9.0197 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 | | 0.954301 | | 6 1 | 2 2 | 10 | | -0.261096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028001 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035666 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023385 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027380 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.2252 % / 1.2673 % ||T1||/||T2|| : 8.1242 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 | | 0.982919 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027567 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034636 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034875 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027848 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531617 14.466033 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.930446523331483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2384 % / 0.9660 % ||T1||/||T2|| : 9.0568 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 | | 0.954387 | | 6 1 | 2 2 | 10 | | -0.260967 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027917 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035451 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023322 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027212 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 ******************************************************************************* -------------------------- 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= 0.953062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5841053908 15.8943162074 2 0.7301128050 19.8673800533 3 0.9486364665 25.8137113654 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.877958065313848 @@ 7 2 -107.731950651091466 @@ 7 3 -107.513426989587700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 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 | | 0.944106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1237 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 | | 0.963513 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2071 % Double Excitation Contribution : 5.7929 % ||T1||/||T2|| : 4.0327 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 | | 0.961240 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048137 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= 0.948636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584104 15.894272 2 0.730111 19.867343 3 0.948637 25.813739 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.513425981722037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 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 | | 0.944106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1237 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 | | 0.963513 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2071 % Double Excitation Contribution : 5.7929 % ||T1||/||T2|| : 4.0327 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 | | 0.961240 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048137 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= 0.730111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584130 15.894974 2 0.730135 19.867997 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.731927997009720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3870 % Double Excitation Contribution : 5.6130 % ||T1||/||T2|| : 4.1007 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 | | 0.944460 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067056 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062248 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102105 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053107 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194306 Printed all double excitations greater than 0.047383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5214 % Double Excitation Contribution : 5.4786 % ||T1||/||T2|| : 4.1537 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 | | 0.963911 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055308 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067108 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.070576 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.068921 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054567 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.051925 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.048681 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584153 15.895603 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.877910780242232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4267 % Double Excitation Contribution : 5.5733 % ||T1||/||T2|| : 4.1161 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 | | 0.944663 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066699 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062098 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101610 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052970 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047216 ******************************************************************************* -------------------------- 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= 0.943436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5315398770 14.4639358163 2 0.7224591586 19.6591137400 3 0.9396949337 25.5703998821 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.930523579072272 @@ 7 2 -107.739604297506872 @@ 7 3 -107.522368522344948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2428 % / 0.9846 % ||T1||/||T2|| : 8.9706 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 | | 0.954192 | | 7 1 | 2 2 | 10 | | -0.261269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4882 % Double Excitation Contribution (+/-): 0.2280 % / 1.2839 % ||T1||/||T2|| : 8.0712 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 | | 0.982824 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2547 % Double Excitation Contribution (+/-): 0.3770 % / 1.3683 % ||T1||/||T2|| : 7.5030 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 | | 0.969972 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026422 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= 0.939695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531536 14.463819 2 0.722453 19.658949 3 0.939689 25.570251 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.522373997952599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2428 % / 0.9846 % ||T1||/||T2|| : 8.9706 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 | | 0.954192 | | 7 1 | 2 2 | 10 | | -0.261269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4882 % Double Excitation Contribution (+/-): 0.2280 % / 1.2839 % ||T1||/||T2|| : 8.0712 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 | | 0.982824 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2547 % Double Excitation Contribution (+/-): 0.3770 % / 1.3683 % ||T1||/||T2|| : 7.5030 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 | | 0.969972 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026422 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= 0.722453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531579 14.464997 2 0.722451 19.658895 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.739612323248494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7858 % Double Excitation Contribution (+/-): 0.2403 % / 0.9739 % ||T1||/||T2|| : 9.0197 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 | | 0.954301 | | 7 1 | 2 2 | 10 | | -0.261096 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035666 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023385 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028001 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027380 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.2252 % / 1.2673 % ||T1||/||T2|| : 8.1242 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 | | 0.982919 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027848 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034875 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034636 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027567 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531617 14.466033 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.930446523331483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2384 % / 0.9660 % ||T1||/||T2|| : 9.0568 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 | | 0.954387 | | 7 1 | 2 2 | 10 | | -0.260967 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035451 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023322 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027917 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027212 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 ******************************************************************************* -------------------------- 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= 1.227325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7520289608 20.4637489897 2 0.7560569987 20.5733574752 3 1.2231838434 33.2845255211 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.710034495270847 @@ 8 2 -107.706006457421410 @@ 8 3 -107.238879612723935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9871 % Double Excitation Contribution : 3.0129 % ||T1||/||T2|| : 5.6737 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 | | -0.671157 | | 7 2 | 1 1 | 7 | | 0.671157 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 | | 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 | | 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.006943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5975 % Double Excitation Contribution : 4.4025 % ||T1||/||T2|| : 4.6599 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 | | 0.670561 | | 7 2 | 1 1 | 7 | | 0.670561 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071159 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9279 % Double Excitation Contribution : 9.0721 % ||T1||/||T2|| : 3.1659 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 | | 0.750160 | | 6 3 | 2 1 | 16 | | 0.396849 | | 7 2 | 2 1 | 8 | | 0.396849 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079541 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079542 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060240 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.223184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752030 20.463781 2 0.756061 20.573470 3 1.223191 33.284715 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.238872656219328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9871 % Double Excitation Contribution : 3.0129 % ||T1||/||T2|| : 5.6737 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 | | -0.671157 | | 7 2 | 1 1 | 7 | | 0.671157 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 | | 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 | | 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.006943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5975 % Double Excitation Contribution : 4.4025 % ||T1||/||T2|| : 4.6599 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 | | 0.670562 | | 7 2 | 1 1 | 7 | | 0.670562 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071158 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9279 % Double Excitation Contribution : 9.0721 % ||T1||/||T2|| : 3.1659 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 | | 0.750160 | | 6 3 | 2 1 | 16 | | 0.396852 | | 7 2 | 2 1 | 8 | | 0.396853 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079542 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079544 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060240 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= 0.756061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752360 20.472765 2 0.756655 20.589623 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= 0.756655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752360 20.472759 2 0.756654 20.589609 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.705409210261038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0450 % Double Excitation Contribution : 2.9550 % ||T1||/||T2|| : 5.7307 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 | | -0.671386 | | 7 2 | 1 1 | 7 | | 0.671386 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 | | 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 | | 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.006876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7307 % Double Excitation Contribution : 4.2693 % ||T1||/||T2|| : 4.7353 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 | | 0.671065 | | 7 2 | 1 1 | 7 | | 0.671065 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068906 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.752360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752362 20.472802 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.709701801359643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0450 % Double Excitation Contribution : 2.9550 % ||T1||/||T2|| : 5.7307 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 | | -0.671386 | | 7 2 | 1 1 | 7 | | 0.671386 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 | | 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 | | 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.006876 ******************************************************************************* -------------------------- 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= 1.163642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7215602412 19.6346529539 2 0.7470079421 20.3271201208 3 1.0786302361 29.3510217755 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.740503214883574 @@ 8 2 -107.715055513969020 @@ 8 3 -107.383433219964544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1885 % Double Excitation Contribution (+/-): 0.1713 % / 0.6402 % ||T1||/||T2|| : 11.0560 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 | | 0.669227 | | 6 3 | 2 1 | 16 | | -0.211242 | | 7 2 | 1 1 | 7 | | 0.669227 | | 7 2 | 2 1 | 8 | | -0.211242 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004403 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004072 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005490 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005152 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004042 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005152 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003708 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004403 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009783 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005490 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005328 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004072 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003708 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003605 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010001 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004341 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006201 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005211 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006283 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005936 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007454 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004098 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008891 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004037 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008455 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006990 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005570 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003806 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009119 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004651 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004966 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005911 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007067 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003900 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005453 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003605 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008891 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006201 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004037 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005211 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006283 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010001 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005936 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007454 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004341 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004098 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004966 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008455 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006990 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003806 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005911 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007067 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003900 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009119 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004651 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005570 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005453 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004257 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004280 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005833 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004845 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016693 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006276 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004265 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007240 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008064 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008192 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012407 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012593 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004716 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004756 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004568 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004697 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006549 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004441 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006909 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004376 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005336 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011463 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004409 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006979 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006347 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004722 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007107 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005210 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004047 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004257 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004280 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005833 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004845 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009783 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012593 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004716 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005328 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004756 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004568 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007240 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008064 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008192 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012407 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006549 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016693 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006276 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004265 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011463 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004441 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006909 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004376 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005336 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004409 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006979 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006347 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004722 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007107 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005210 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004047 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004697 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.003603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6545 % Double Excitation Contribution (+/-): 0.2114 % / 1.1340 % ||T1||/||T2|| : 8.5629 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 | | 0.676146 | | 7 2 | 1 1 | 7 | | -0.676146 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037022 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2056 % Double Excitation Contribution (+/-): 0.9812 % / 85.8132 % ||T1||/||T2|| : 0.3901 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 | | -0.344548 | | 8 1 | 1 2 | 4 | | 0.104018 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.599388 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.599388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.072679 Printed all double excitations greater than 0.186327 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721596 19.635625 2 0.747126 20.330329 3 1.080651 29.406000 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721597 19.635650 2 0.747126 20.330332 3 1.080610 29.404894 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.381453445008134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1917 % Double Excitation Contribution (+/-): 0.1704 % / 0.6379 % ||T1||/||T2|| : 11.0777 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 | | 0.669252 | | 6 3 | 2 1 | 16 | | -0.211190 | | 7 2 | 1 1 | 7 | | 0.669252 | | 7 2 | 2 1 | 8 | | -0.211190 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004395 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004067 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005483 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005149 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004040 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005149 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003704 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004395 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009736 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005483 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005323 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004067 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003704 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004405 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003604 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009989 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004339 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006181 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005201 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006273 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005925 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007447 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004095 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008878 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004035 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008414 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006974 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005564 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003799 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009108 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004649 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004962 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005905 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007059 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003898 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005450 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004405 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003604 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008878 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006181 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004035 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005201 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006273 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009989 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005925 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007447 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004339 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004095 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004962 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008414 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006974 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003799 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005905 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007059 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003898 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009108 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004649 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005564 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005450 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004239 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004275 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005826 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004837 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016633 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004262 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007199 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008029 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008151 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012356 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012538 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004712 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004752 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004567 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004678 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006540 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004433 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006899 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004373 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005334 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011419 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004395 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006973 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006342 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004704 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007086 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005191 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004039 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004239 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004275 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005826 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004837 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009736 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012538 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004712 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005323 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004752 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004567 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007199 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008029 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008151 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012356 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006540 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016633 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004262 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011419 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004433 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006899 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004373 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005334 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004395 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006973 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006342 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004704 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007086 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005191 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004039 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004678 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.003596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6628 % Double Excitation Contribution (+/-): 0.2102 % / 1.1270 % ||T1||/||T2|| : 8.5899 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 | | 0.676184 | | 7 2 | 1 1 | 7 | | -0.676184 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036790 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5703 % Double Excitation Contribution (+/-): 0.9759 % / 85.4538 % ||T1||/||T2|| : 0.3962 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 | | -0.349756 | | 8 1 | 1 2 | 4 | | 0.103827 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.597810 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.597810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.073676 Printed all double excitations greater than 0.185935 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= 0.747126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721742 19.639610 2 0.747564 20.342257 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= 0.747564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721743 19.639614 2 0.747564 20.342257 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.714499246490959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2036 % Double Excitation Contribution (+/-): 0.1672 % / 0.6292 % ||T1||/||T2|| : 11.1608 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 | | 0.669299 | | 6 3 | 2 1 | 16 | | -0.211155 | | 7 2 | 1 1 | 7 | | 0.669299 | | 7 2 | 2 1 | 8 | | -0.211155 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004376 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004058 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005463 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004150 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004150 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003692 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004376 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009561 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005463 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005316 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004058 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003692 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004393 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009948 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004330 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006118 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005123 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006246 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005877 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007417 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008823 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008227 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006885 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003775 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009069 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004949 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005883 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007026 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003886 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004393 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008823 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006118 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005123 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006246 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009948 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005877 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007417 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004330 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004949 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008227 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006885 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003775 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005883 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007026 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003886 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009069 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004197 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004258 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005803 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004827 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016401 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007024 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007876 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007961 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012124 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012331 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004701 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004746 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004648 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006496 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004409 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006865 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004369 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005329 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011210 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004347 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006950 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006316 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004656 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007029 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005152 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004021 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004197 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004258 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005803 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004827 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009561 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012331 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004701 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005316 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004746 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007024 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007876 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007961 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012124 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006496 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016401 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011210 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004409 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006865 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004369 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005329 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004347 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006950 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006316 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004656 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007029 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005152 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004021 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004648 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.003570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2063 % / 1.1019 % ||T1||/||T2|| : 8.6857 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 | | 0.676308 | | 7 2 | 1 1 | 7 | | -0.676308 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035957 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721755 19.639946 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.740308697739323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2043 % Double Excitation Contribution (+/-): 0.1670 % / 0.6287 % ||T1||/||T2|| : 11.1659 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 | | 0.669303 | | 6 3 | 2 1 | 16 | | -0.211149 | | 7 2 | 1 1 | 7 | | 0.669303 | | 7 2 | 2 1 | 8 | | -0.211149 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004373 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004057 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005461 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004149 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004149 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003691 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004373 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009550 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005461 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005315 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004057 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003691 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004392 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009945 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004329 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006115 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005120 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006243 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005875 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007415 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008821 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008219 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006883 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003773 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009066 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004948 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005881 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007025 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003885 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004392 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008821 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006115 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005120 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006243 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009945 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005875 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007415 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004329 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004948 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008219 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006883 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003773 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005881 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007025 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003885 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009066 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004191 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004257 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005802 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004825 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016388 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006253 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007016 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007868 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007953 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012113 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012318 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004700 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004744 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004640 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006495 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004406 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006863 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004368 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005328 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011200 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004343 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006948 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006315 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004651 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007023 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005147 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004018 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004191 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004257 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005802 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004825 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009550 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012318 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004700 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005315 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004744 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007016 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007868 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007953 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012113 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006495 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016388 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006253 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011200 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004406 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006863 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004368 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005328 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004343 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006948 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006315 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004651 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007023 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005147 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004018 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004640 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.003568 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.1321093206 Total MP2 energy: -108.4404066604 Total CC2 energy: -108.4417270035 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7324769 | 19.93171 | 160760.102 | 96.08 | | ^1Ag | 2 | 0.7600082 | 20.68087 | 166802.509 | 97.07 | | ^1Ag | 3 | 0.8171585 | 22.23601 | 179345.558 | 95.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6539518 | 17.79493 | 143525.821 | 99.38 | | ^3Ag | 2 | 0.7180283 | 19.53854 | 157588.993 | 98.81 | | ^3Ag | 3 | 0.8068984 | 21.95682 | 177093.731 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 | | ^1B3u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 | | ^1B3u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 | | ^3B3u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 | | ^3B3u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 | | ^1B2u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 | | ^1B2u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 | | ^3B2u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 | | ^3B2u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9261803 | 25.20265 | 203273.074 | 97.26 | | ^1B1g | 2 | 0.9300731 | 25.30858 | 204127.442 | 97.35 | | ^1B1g | 3 | 1.2354144 | 33.61734 | 271142.116 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9120989 | 24.81947 | 200182.558 | 99.20 | | ^3B1g | 2 | 0.9314576 | 25.34625 | 204431.321 | 99.12 | | ^3B1g | 3 | 1.2175632 | 33.13158 | 267224.229 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7114914 | 19.36067 | 156154.308 | 96.73 | | ^1B1u | 2 | 0.7357953 | 20.02201 | 161488.405 | 95.88 | | ^1B1u | 3 | 0.8162347 | 22.21088 | 179142.802 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6516524 | 17.73236 | 143021.174 | 99.45 | | ^3B1u | 2 | 0.6976728 | 18.98464 | 153121.477 | 99.43 | | ^3B1u | 3 | 0.7218478 | 19.64248 | 158427.286 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 | | ^1B2g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 | | ^1B2g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 | | ^3B2g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 | | ^3B2g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 | | ^1B3g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 | | ^1B3g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 | | ^3B3g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 | | ^3B3g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7583070 | 20.63458 | 166429.140 | 97.96 | | ^1Au | 2 | 0.7663628 | 20.85379 | 168197.187 | 97.67 | | ^1Au | 3 | 1.2361523 | 33.63741 | 271304.059 | 96.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7267246 | 19.77518 | 159497.616 | 99.42 | | ^3Au | 2 | 0.7584406 | 20.63822 | 166458.469 | 99.25 | | ^3Au | 3 | 1.2084464 | 32.88350 | 265223.322 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7092500756 2 ^1Ag -107.6817188441 3 ^1Ag -107.6245685074 1 ^3Ag -107.7877752404 2 ^3Ag -107.7236987124 3 ^3Ag -107.6348285876 1 ^1B3u -107.8135789752 2 ^1B3u -107.7077604968 3 ^1B3u -107.5348034101 1 ^3B3u -107.9077070378 2 ^3B3u -107.7251563732 3 ^3B3u -107.5486538188 1 ^1B2u -107.8135789752 2 ^1B2u -107.7077604968 3 ^1B2u -107.5348034101 1 ^3B2u -107.9077070378 2 ^3B2u -107.7251563732 3 ^3B2u -107.5486538188 1 ^1B1g -107.5155467198 2 ^1B1g -107.5116539331 3 ^1B1g -107.2063126120 1 ^3B1g -107.5296281486 2 ^3B1g -107.5102693626 3 ^3B1g -107.2241638181 1 ^1B1u -107.7302356168 2 ^1B1u -107.7059316860 3 ^1B1u -107.6254923335 1 ^3B1u -107.7900745814 2 ^3B1u -107.7440542132 3 ^3B1u -107.7198791664 1 ^1B2g -107.8538534113 2 ^1B2g -107.7087820973 3 ^1B2g -107.4848699148 1 ^3B2g -107.9076309446 2 ^3B2g -107.7161044424 3 ^3B2g -107.4949187680 1 ^1B3g -107.8538534113 2 ^1B3g -107.7087820973 3 ^1B3g -107.4848699148 1 ^3B3g -107.9076309446 2 ^3B3g -107.7161044424 3 ^3B3g -107.4949187680 1 ^1Au -107.6834200386 2 ^1Au -107.6753642261 3 ^1Au -107.2055747425 1 ^3Au -107.7150023879 2 ^3Au -107.6832864079 3 ^3Au -107.2332806200 Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4417270035 Total CCSD energy: -108.4524479972 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7324414 | 19.93074 | 160752.309 | 95.23 | | ^1Ag | 2 | 0.7556201 | 20.56147 | 165839.435 | 95.87 | | ^1Ag | 3 | 0.8198420 | 22.30904 | 179934.515 | 94.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6518146 | 17.73678 | 143056.762 | 99.21 | | ^3Ag | 2 | 0.7173579 | 19.52030 | 157441.863 | 98.64 | | ^3Ag | 3 | 0.8114220 | 22.07992 | 178086.541 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 | | ^1B3u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 | | ^1B3u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 | | ^3B3u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 | | ^3B3u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 | | ^1B2u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 | | ^1B2u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 | | ^3B2u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 | | ^3B2u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9193281 | 25.01619 | 201769.192 | 96.24 | | ^1B1g | 2 | 0.9223676 | 25.09890 | 202436.296 | 96.22 | | ^1B1g | 3 | 1.1708930 | 31.86162 | 256981.312 | 20.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9052716 | 24.63369 | 198684.153 | 98.93 | | ^3B1g | 2 | 0.9238993 | 25.14058 | 202772.454 | 98.83 | | ^3B1g | 3 | 1.1613033 | 31.60067 | 254876.611 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7075450 | 19.25328 | 155288.172 | 95.41 | | ^1B1u | 2 | 0.7353680 | 20.01038 | 161394.619 | 94.87 | | ^1B1u | 3 | 0.8190580 | 22.28770 | 179762.442 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6489699 | 17.65937 | 142432.420 | 99.29 | | ^3B1u | 2 | 0.6926894 | 18.84904 | 152027.753 | 99.28 | | ^3B1u | 3 | 0.7209450 | 19.61791 | 158229.133 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 | | ^1B2g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 | | ^1B2g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 | | ^3B2g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 | | ^3B2g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 | | ^1B3g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 | | ^1B3g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 | | ^3B3g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 | | ^3B3g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7543474 | 20.52684 | 165560.126 | 97.41 | | ^1Au | 2 | 0.7595529 | 20.66848 | 166702.581 | 96.45 | | ^1Au | 3 | 1.2273246 | 33.39720 | 269366.615 | 94.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7226809 | 19.66515 | 158610.120 | 99.31 | | ^3Au | 2 | 0.7506629 | 20.42658 | 164751.457 | 98.93 | | ^3Au | 3 | 1.1636421 | 31.66431 | 255389.923 | 56.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7200065765 2 ^1Ag -107.6968279268 3 ^1Ag -107.6326060143 1 ^3Ag -107.8006334255 2 ^3Ag -107.7350900802 3 ^3Ag -107.6410260065 1 ^1B3u -107.8284793579 2 ^1B3u -107.7215415813 3 ^1B3u -107.5502732075 1 ^3B3u -107.9205404583 2 ^3B3u -107.7391414307 3 ^3B3u -107.5645942793 1 ^1B2u -107.8284793579 2 ^1B2u -107.7215415813 3 ^1B2u -107.5502732075 1 ^3B2u -107.9205404583 2 ^3B2u -107.7391414307 3 ^3B2u -107.5645942793 1 ^1B1g -107.5331199076 2 ^1B1g -107.5300803580 3 ^1B1g -107.2815549747 1 ^3B1g -107.5471763798 2 ^3B1g -107.5285487073 3 ^3B1g -107.2911447007 1 ^1B1u -107.7449030186 2 ^1B1u -107.7170799996 3 ^1B1u -107.6333900363 1 ^3B1u -107.8034781365 2 ^3B1u -107.7597585809 3 ^3B1u -107.7315030126 1 ^1B2g -107.8675366725 2 ^1B2g -107.7222875536 3 ^1B2g -107.4993857966 1 ^3B2g -107.9201997063 2 ^3B2g -107.7303420504 3 ^3B2g -107.5090120014 1 ^1B3g -107.8675366725 2 ^1B3g -107.7222875536 3 ^1B3g -107.4993857966 1 ^3B3g -107.9201997063 2 ^3B3g -107.7303420504 3 ^3B3g -107.5090120014 1 ^1Au -107.6981005535 2 ^1Au -107.6928951455 3 ^1Au -107.2251233811 1 ^3Au -107.7297671073 2 ^3Au -107.7017851188 3 ^3Au -107.2888058773 Total SCF energy: -108.1321093206 Total RSTAR energy: -108.4524479972 Total CC3 energy: -108.4620634561 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7306502 | 19.88200 | 160359.178 | 94.01 | | ^1Ag | 2 | 0.7543032 | 20.52563 | 165550.419 | 95.13 | | ^1Ag | 3 | 0.8178992 | 22.25617 | 179508.129 | 93.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6510595 | 17.71623 | 142891.050 | 99.04 | | ^3Ag | 2 | 0.7167592 | 19.50401 | 157310.471 | 98.30 | | ^3Ag | 3 | 0.8096555 | 22.03185 | 177698.851 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 | | ^1B3u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 | | ^1B3u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 | | ^3B3u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 | | ^3B3u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 | | ^1B2u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 | | ^1B2u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 | | ^3B2u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 | | ^3B2u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9160141 | 24.92601 | 201041.848 | 95.41 | | ^1B1g | 2 | 0.9191096 | 25.01024 | 201721.235 | 95.33 | | ^1B1g | 3 | 1.0854857 | 29.53757 | 238236.573 | 3.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9024726 | 24.55753 | 198069.833 | 98.67 | | ^3B1g | 2 | 0.9207122 | 25.05385 | 202072.972 | 98.53 | | ^3B1g | 3 | 1.0672781 | 29.04211 | 234240.468 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7063661 | 19.22120 | 155029.437 | 94.55 | | ^1B1u | 2 | 0.7336385 | 19.96332 | 161015.040 | 93.62 | | ^1B1u | 3 | 0.8179311 | 22.25704 | 179515.127 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6488498 | 17.65610 | 142406.077 | 99.16 | | ^3B1u | 2 | 0.6917705 | 18.82403 | 151826.067 | 99.17 | | ^3B1u | 3 | 0.7204382 | 19.60412 | 158117.904 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 | | ^1B2g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 | | ^1B2g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 | | ^3B2g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 | | ^3B2g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 | | ^1B3g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 | | ^1B3g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 | | ^3B3g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 | | ^3B3g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7523617 | 20.47280 | 165124.295 | 97.04 | | ^1Au | 2 | 0.7566542 | 20.58961 | 166066.410 | 95.73 | | ^1Au | 3 | 1.2231908 | 33.28471 | 268459.347 | 90.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7217548 | 19.63995 | 158406.858 | 99.20 | | ^3Au | 2 | 0.7475642 | 20.34226 | 164071.378 | 98.69 | | ^3Au | 3 | 1.0806100 | 29.40489 | 237166.482 | 13.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7314132734 2 ^1Ag -107.7077602382 3 ^1Ag -107.6441642299 1 ^3Ag -107.8110039230 2 ^3Ag -107.7453042067 3 ^3Ag -107.6524079080 1 ^1B3u -107.8386517570 2 ^1B3u -107.7322904557 3 ^1B3u -107.5637622915 1 ^3B3u -107.9297872774 2 ^3B3u -107.7492780793 3 ^3B3u -107.5773822436 1 ^1B2u -107.8386517570 2 ^1B2u -107.7322904557 3 ^1B2u -107.5637622915 1 ^3B2u -107.9297872774 2 ^3B2u -107.7492780793 3 ^3B2u -107.5773822436 1 ^1B1g -107.5460493895 2 ^1B1g -107.5429538712 3 ^1B1g -107.3765777514 1 ^3B1g -107.5595908837 2 ^3B1g -107.5413512411 3 ^3B1g -107.3947853464 1 ^1B1u -107.7556973607 2 ^1B1u -107.7284249462 3 ^1B1u -107.6441323487 1 ^3B1u -107.8132136195 2 ^3B1u -107.7702929865 3 ^3B1u -107.7416252700 1 ^1B2g -107.8779107802 2 ^1B2g -107.7319279970 3 ^1B2g -107.5134259817 1 ^3B2g -107.9304465233 2 ^3B2g -107.7396123232 3 ^3B2g -107.5223739980 1 ^1B3g -107.8779107802 2 ^1B3g -107.7319279970 3 ^1B3g -107.5134259817 1 ^3B3g -107.9304465233 2 ^3B3g -107.7396123232 3 ^3B3g -107.5223739980 1 ^1Au -107.7097018014 2 ^1Au -107.7054092103 3 ^1Au -107.2388726562 1 ^3Au -107.7403086977 2 ^3Au -107.7144992465 3 ^3Au -107.3814534450 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4716.126 989.077 Date and time (Linux) : Wed Oct 9 09:34:30 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 18 minutes 37 seconds Total wall time used in DALTON: 16 minutes 29 seconds Date and time (Linux) : Wed Oct 9 09:34:30 2019 Host name : nazare077.cluster