************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:35:02 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.40000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.371340 0.000000 1.000000 0.000000 IC 15.371340 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32878.01 MHz ( 1.096692 cm-1) @ Nuclear repulsion energy : 17.500000000000 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 0.33 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.672362 -1.218616 -0.531942 Huckel EHT eigenvalues for symmetry : 2 -0.590755 Huckel EHT eigenvalues for symmetry : 3 -0.590755 Huckel EHT eigenvalues for symmetry : 5 -15.673619 -0.856611 -0.324449 Huckel EHT eigenvalues for symmetry : 6 -0.426645 Huckel EHT eigenvalues for symmetry : 7 -0.426645 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:35:02 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.569163233 1.78D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012183 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.713148173 2.95D-01 -1.44D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011070 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.717927521 7.00D-02 -4.78D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012191 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.718396429 1.45D-02 -4.69D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011565 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.718419097 3.05D-03 -2.27D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011662 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.718420107 4.35D-04 -1.01D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011627 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.718420125 4.73D-05 -1.81D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011629 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.718420125 7.66D-06 -2.65D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011629 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.718420125 6.14D-07 -6.82D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.718420124968 6.14D-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 -15.78293017 -1.24177353 -0.58180743 0.38731026 0.58890464 1.08929099 1.63566985 1.86313209 2.80224104 3.88259059 3.89108097 4.72787126 5.50212712 6.11513148 8.24537642 11.68333158 2 B3u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330 4.11162026 4.95110210 5.44240481 3 B2u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330 4.11162026 4.95110210 5.44240481 4 B1g 1.08929099 3.88259059 4.72787126 5 B1u -15.78212931 -0.88654689 0.28277829 0.52462373 0.80194429 1.38336642 1.84760921 1.95230108 3.94379673 4.54538324 4.85785233 4.89265317 5.99808172 8.74547206 9.42474042 11.76372983 6 B2g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635 4.89123580 5.52291870 5.86708822 7 B3g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635 4.89123580 5.52291870 5.86708822 8 Au 1.38336642 4.54538324 4.89265317 E(LUMO) : 0.01066340 au (symmetry 6) - E(HOMO) : -0.49192452 au (symmetry 3) ------------------------------------------ gap : 0.50258792 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.718420124968 @ Nuclear repulsion: 17.500000000000 @ Electronic energy: -126.218420124968 @ Final gradient norm: 0.000000614481 Date and time (Linux) : Wed Oct 9 08:35:03 2019 Host name : nazare073.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 0.7048 -0.0065 0.0023 0.0207 -0.0374 0.0000 0.1925 2 N :s -0.0098 0.6432 0.2140 -0.2372 -0.1137 -0.0000 0.9607 3 N :s 0.0026 0.0043 -0.0038 -0.5720 -0.0602 0.0000 -0.6395 4 N :s 0.0005 -0.0817 0.1307 2.2917 0.0603 -0.0000 1.2213 5 N :pz -0.0035 -0.1673 0.6665 -0.1027 -0.0053 -0.0000 -0.0954 6 N :pz 0.0025 0.0039 -0.0198 -0.0809 1.0706 0.0000 0.7333 7 N :pz 0.0009 0.0339 -0.0394 0.0826 -1.0828 -0.0000 -0.5645 8 N :dxx 0.0007 -0.0014 0.0021 -0.0624 0.0024 0.0071 -0.0831 9 N :dyy 0.0007 -0.0014 0.0021 -0.0624 0.0024 -0.0071 -0.0831 10 N :dzz 0.0009 0.0057 -0.0069 -0.0632 -0.0116 0.0000 -0.0674 11 N :dxx 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 -0.3310 -0.7465 12 N :dyy 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 0.3310 -0.7465 13 N :dzz 0.0015 0.0118 -0.0212 -0.4298 -0.0779 0.0000 -0.1010 14 N :fxxz -0.0000 0.0006 0.0003 0.0022 -0.0692 0.0071 -0.0452 15 N :fyyz -0.0000 0.0006 0.0003 0.0022 -0.0692 -0.0071 -0.0452 16 N :fzzz -0.0001 -0.0019 0.0024 0.0064 -0.0706 -0.0000 -0.0366 Orbital 8 9 10 11 12 13 1 N :s -0.5477 -0.0051 0.0000 0.1428 -0.0000 0.0545 2 N :s -2.6588 -0.1106 0.0000 0.2817 0.0000 0.3193 3 N :s 0.7153 0.0206 0.0000 -0.1317 -0.0000 0.0825 4 N :s -0.4187 0.0255 -0.0000 -0.2636 0.0000 -0.2972 5 N :pz -0.2962 3.1565 -0.0000 0.3446 0.0000 0.6244 6 N :pz 0.8547 -4.5926 0.0000 0.4607 -0.0000 -3.3711 7 N :pz -0.2212 -0.3016 -0.0000 -0.1460 0.0000 0.4187 8 N :dxx 0.1067 -0.0000 -0.0105 -0.1311 -0.4108 -0.2099 9 N :dyy 0.1067 -0.0000 0.0105 -0.1311 0.4108 -0.2099 10 N :dzz 0.1121 -0.0172 0.0000 0.2202 -0.0000 0.3609 11 N :dxx 0.5112 0.0530 -0.0310 0.1167 0.1911 0.1864 12 N :dyy 0.5112 0.0530 0.0310 0.1167 -0.1911 0.1864 13 N :dzz 0.8233 0.0285 0.0000 -0.1299 -0.0000 -0.2400 14 N :fxxz -0.0641 0.2622 -0.3373 0.0587 0.0193 0.4029 15 N :fyyz -0.0641 0.2622 0.3373 0.0587 -0.0193 0.4029 16 N :fzzz -0.0374 0.3422 -0.0000 -0.2423 0.0000 0.4812 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311 2 N :px -0.0197 -1.1100 0.0985 4.7533 -0.7761 0.0000 -0.4627 3 N :px 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016 4 N :dxz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157 5 N :dxz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814 6 N :fxxx 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216 7 N :fxyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216 8 N :fxzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508 Orbital 8 1 N :px -0.8476 2 N :px 4.8133 3 N :px -0.2367 4 N :dxz 0.0399 5 N :dxz 0.0246 6 N :fxxx -0.6965 7 N :fxyy -0.6965 8 N :fxzz -0.6543 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311 2 N :py -0.0197 -1.1100 0.0985 4.7533 -0.7761 -0.0000 -0.4627 3 N :py 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016 4 N :dyz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157 5 N :dyz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814 6 N :fxxy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216 7 N :fyyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216 8 N :fyzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508 Orbital 8 1 N :py -0.8476 2 N :py 4.8133 3 N :py -0.2367 4 N :dyz 0.0399 5 N :dyz 0.0246 6 N :fxxy -0.6965 7 N :fyyy -0.6965 8 N :fyzz -0.6543 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0142 0.0211 0.8217 2 N :dxy 0.6621 0.0621 -0.3822 3 N :fxyz -0.0142 0.6745 -0.0387 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7042 0.0013 0.0180 0.0136 -0.1709 -0.0000 -0.3570 2 N :s -0.0122 0.7113 -0.3303 0.0131 -0.8443 -0.0000 -1.6878 3 N :s 0.0034 0.0136 -0.0878 -0.4615 -0.7600 0.0000 0.6541 4 N :s -0.0019 -0.0097 -0.8703 1.9241 8.0175 -0.0000 1.0079 5 N :pz -0.0049 0.2169 0.5715 -0.5952 0.2960 0.0000 -0.7698 6 N :pz 0.0071 -0.0189 -0.1075 -0.1745 0.3496 -0.0000 0.0259 7 N :pz 0.0030 -0.0232 1.1171 0.6387 -3.4861 0.0000 -1.1055 8 N :dxx 0.0009 0.0021 -0.0171 -0.0507 -0.0602 0.0055 0.0961 9 N :dyy 0.0009 0.0021 -0.0171 -0.0507 -0.0602 -0.0055 0.0961 10 N :dzz 0.0010 -0.0008 0.0025 -0.0451 -0.0896 0.0000 0.0571 11 N :dxx 0.0018 0.0049 -0.0475 -0.3057 -0.6520 -0.3880 0.3429 12 N :dyy 0.0018 0.0049 -0.0475 -0.3057 -0.6520 0.3880 0.3429 13 N :dzz 0.0004 0.0019 -0.1057 -0.5098 -0.4302 0.0000 1.3188 14 N :fxxz -0.0004 0.0009 0.0081 0.0100 -0.0107 -0.0058 -0.0144 15 N :fyyz -0.0004 0.0009 0.0081 0.0100 -0.0107 0.0058 -0.0144 16 N :fzzz -0.0002 0.0007 0.0135 0.0250 -0.0363 0.0000 -0.0644 Orbital 8 9 10 11 12 1 N :s 0.2743 0.0488 -0.0000 0.0209 -0.0000 2 N :s 1.5410 0.2942 -0.0000 0.1901 -0.0000 3 N :s -1.0209 -0.2555 -0.0000 -0.1385 0.0000 4 N :s 6.0838 0.1714 0.0000 2.5938 0.0000 5 N :pz -0.3120 -2.4933 -0.0000 0.5146 -0.0000 6 N :pz 0.1129 4.1394 0.0000 0.0453 0.0000 7 N :pz -2.3163 0.7874 -0.0000 -1.6509 0.0000 8 N :dxx -0.1163 -0.0094 -0.1731 0.1898 -0.3820 9 N :dyy -0.1163 -0.0094 0.1731 0.1898 0.3820 10 N :dzz -0.1333 -0.0645 -0.0000 -0.4606 0.0000 11 N :dxx -1.1357 -0.1558 0.0539 -0.3663 0.2411 12 N :dyy -1.1357 -0.1558 -0.0539 -0.3663 -0.2411 13 N :dzz -0.2525 -0.7082 -0.0000 0.6101 -0.0000 14 N :fxxz -0.0113 -0.0233 0.3348 -0.0941 -0.1721 15 N :fyyz -0.0113 -0.0233 -0.3348 -0.0941 0.1721 16 N :fzzz -0.0257 -0.3014 -0.0000 -0.2558 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052 2 N :px -0.0942 -1.0922 -0.4351 4.9686 0.0000 0.2097 -2.5545 3 N :px 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219 4 N :dxz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439 5 N :dxz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414 6 N :fxxx 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098 7 N :fxyy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098 8 N :fxzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210 Orbital 8 1 N :px -1.5563 2 N :px 5.5196 3 N :px -0.0375 4 N :dxz 0.2065 5 N :dxz -0.6409 6 N :fxxx -0.7522 7 N :fxyy -0.7522 8 N :fxzz -0.2632 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052 2 N :py -0.0942 -1.0922 -0.4351 4.9686 -0.0000 0.2097 -2.5545 3 N :py 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219 4 N :dyz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439 5 N :dyz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414 6 N :fxxy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098 7 N :fyyy 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098 8 N :fyzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210 Orbital 8 1 N :py -1.5563 2 N :py 5.5196 3 N :py -0.0375 4 N :dyz 0.2065 5 N :dyz -0.6409 6 N :fxxy -0.7522 7 N :fyyy -0.7522 8 N :fyzz -0.2632 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0111 -0.3463 0.7640 2 N :dxy 0.7760 0.1077 -0.4821 3 N :fxyz 0.0116 0.6696 0.3442 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:35:03 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.2725975416120718 Iter. 1: Coupled cluster CC2 energy : -109.2707640714809827 Iter. 2: Coupled cluster CC2 energy : -109.2968362148794768 Iter. 3: Coupled cluster CC2 energy : -109.3043630489733573 Iter. 4: Coupled cluster CC2 energy : -109.3044508837860320 Iter. 5: Coupled cluster CC2 energy : -109.3044931347031081 Iter. 6: Coupled cluster CC2 energy : -109.3045043970850259 Iter. 7: Coupled cluster CC2 energy : -109.3045087073561774 Iter. 8: Coupled cluster CC2 energy : -109.3045092957425766 Iter. 9: Coupled cluster CC2 energy : -109.3045088245277441 Iter. 10: Coupled cluster CC2 energy : -109.3045089113639960 Iter. 11: Coupled cluster CC2 energy : -109.3045088485835521 Iter. 12: Coupled cluster CC2 energy : -109.3045088465367485 CC2 energy converged to within 0.10D-07 is -109.304508846537 Final 2-norm of the CC vector function: 8.04152164D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total MP2 energy: -109.2725975416 Total CC2 energy: -109.3045088465 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 2 7.52705109D-01 1.51637847D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 7.52705109D-01-1.51637847D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.63139241 2 0.75270511 3 0.75270511 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00151638 3 -0.00151638 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6313826515 17.1807959128 2 0.6779191775 18.4471192025 3 0.7518697322 20.4594161594 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.673126195062849 @@ 1 2 -108.626589669028419 @@ 1 3 -108.552639114312711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4687 % Double Excitation Contribution : 7.5313 % ||T1||/||T2|| : 3.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.944330 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.065563 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.065562 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.062710 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.116028 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.116028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3392 % Double Excitation Contribution : 12.6608 % ||T1||/||T2|| : 2.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.908362 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.080920 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.078387 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.094953 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.169125 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.094953 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.169120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.186911 Printed all double excitations greater than 0.071164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2466 % Double Excitation Contribution : 12.7534 % ||T1||/||T2|| : 2.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.655572 | | 3 3 | 1 1 | 47 | | -0.655567 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.188895 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.111670 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.188891 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.111668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.186812 Printed all double excitations greater than 0.071424 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6007095183 16.3461375022 2 0.6352747753 17.2867059885 3 0.7358467757 20.0234093341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.703799328194677 @@ 1 2 -108.669234071275937 @@ 1 3 -108.568662070803327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1568 % Double Excitation Contribution (+/-): 1.0207 % / 1.8226 % ||T1||/||T2|| : 5.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.907349 | | 5 5 | 1 2 | 68 | | -0.332285 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.040870 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.040870 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.041252 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.041252 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.053261 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.053261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6400 % Double Excitation Contribution (+/-): 1.1934 % / 2.1666 % ||T1||/||T2|| : 5.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.343299 | | 5 5 | 1 2 | 68 | | 0.859794 | | 5 5 | 2 2 | 69 | | -0.197855 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.044036 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.052954 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.062457 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.044036 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.052954 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.062457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4217 % Double Excitation Contribution (+/-): 2.5625 % / 1.0158 % ||T1||/||T2|| : 5.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.662724 | | 3 3 | 1 1 | 47 | | -0.662724 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.137945 | | 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | 0.040748 | | 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | 0.040748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4607509871 12.5376721348 2 0.6606772110 17.9779414270 3 0.7461671074 20.3042398440 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.843757859447862 @@ 2 2 -108.643831635548509 @@ 2 3 -108.558341739146101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1586 % Double Excitation Contribution : 16.8414 % ||T1||/||T2|| : 2.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.894541 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.098887 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.232721 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.190487 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.133246 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.087696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.182383 Printed all double excitations greater than 0.082077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7083 % Double Excitation Contribution : 4.2917 % ||T1||/||T2|| : 4.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.976202 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064877 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046126 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.070773 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.076134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0959 % Double Excitation Contribution : 8.9041 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.926276 | | 6 5 | 1 2 | 46 | | 0.196125 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.096499 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.084135 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.101458 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.087345 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.096889 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190888 Printed all double excitations greater than 0.059679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886633833 10.5760686517 2 0.6369536227 17.3323897512 3 0.7344612577 19.9857074715 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.915845463221956 @@ 2 2 -108.667555223837240 @@ 2 3 -108.570047588802623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4140 % Double Excitation Contribution (+/-): 0.9089 % / 2.6771 % ||T1||/||T2|| : 5.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.970201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.049564 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.066668 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.065607 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.085094 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.041037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196381 Printed all double excitations greater than 0.037873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7175 % Double Excitation Contribution (+/-): 0.4031 % / 0.8794 % ||T1||/||T2|| : 8.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.979574 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.030415 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.032994 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.030431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1313 % Double Excitation Contribution (+/-): 1.1153 % / 2.7534 % ||T1||/||T2|| : 4.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.954464 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.078957 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.056973 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.059472 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.050581 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (+) 7309 | 0.039663 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.042350 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.047210 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4607509871 12.5376721348 2 0.6606772110 17.9779414270 3 0.7461671074 20.3042398440 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.843757859447862 @@ 3 2 -108.643831635548509 @@ 3 3 -108.558341739146101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1586 % Double Excitation Contribution : 16.8414 % ||T1||/||T2|| : 2.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.894541 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.133246 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.190487 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.232721 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.098887 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.087696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.182383 Printed all double excitations greater than 0.082077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7083 % Double Excitation Contribution : 4.2917 % ||T1||/||T2|| : 4.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976202 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046126 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064877 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.070773 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.076134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0959 % Double Excitation Contribution : 8.9041 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.926276 | | 7 5 | 1 2 | 46 | | 0.196125 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.084135 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.096499 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.087345 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.101458 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094324 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.096889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190888 Printed all double excitations greater than 0.059679 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886633833 10.5760686517 2 0.6369536227 17.3323897512 3 0.7344612577 19.9857074715 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.915845463221956 @@ 3 2 -108.667555223837240 @@ 3 3 -108.570047588802609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4140 % Double Excitation Contribution (+/-): 0.9089 % / 2.6771 % ||T1||/||T2|| : 5.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.970201 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.085094 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.066668 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.049564 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.041037 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.065607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196381 Printed all double excitations greater than 0.037873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7175 % Double Excitation Contribution (+/-): 0.4031 % / 0.8794 % ||T1||/||T2|| : 8.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.979574 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.032994 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.030431 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1313 % Double Excitation Contribution (+/-): 1.1153 % / 2.7534 % ||T1||/||T2|| : 4.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.954464 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.059472 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.078957 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.042350 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.050581 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048822 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047210 | | 8 6 1 1 | 3 3 3 3 | 9 19 | (+) 11017 | -0.039663 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.056973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7518697297 20.4594160899 2 0.7592924206 20.6613977852 3 1.0029397192 27.2913780386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.552639116864597 @@ 4 2 -108.545216425918170 @@ 4 3 -108.301569127336066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2124 % Double Excitation Contribution : 18.7876 % ||T1||/||T2|| : 2.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.632491 | | 3 2 | 1 1 | 10 | | -0.632495 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.196334 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.168153 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.196333 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.168151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.180236 Printed all double excitations greater than 0.086689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7710 % Double Excitation Contribution : 17.2290 % ||T1||/||T2|| : 2.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.638764 | | 3 2 | 1 1 | 10 | | -0.638755 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.174276 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.174276 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.174278 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.174278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.181957 Printed all double excitations greater than 0.083016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3618 % Double Excitation Contribution : 85.6382 % ||T1||/||T2|| : 0.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.200398 | | 2 3 | 2 1 | 18 | | -0.177243 | | 3 2 | 1 1 | 10 | | -0.200399 | | 3 2 | 2 1 | 11 | | -0.177244 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.368998 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.536904 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.368994 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.536894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.075794 Printed all double excitations greater than 0.185082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7489010395 20.3786339224 2 0.7586864692 20.6449090074 3 1.0003827802 27.2218001897 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.555607806988405 @@ 4 2 -108.545822377371294 @@ 4 3 -108.304126066313557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5651 % Double Excitation Contribution (+/-): 0.4336 % / 4.0012 % ||T1||/||T2|| : 4.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.686627 | | 3 2 | 1 1 | 10 | | 0.686507 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.089374 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.074374 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.089392 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.074388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5216 % Double Excitation Contribution (+/-): 0.4496 % / 5.0288 % ||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 3 | 1 1 | 17 | | -0.682620 | | 3 2 | 1 1 | 10 | | 0.682528 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.108533 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.077308 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.108546 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.077318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4978 % Double Excitation Contribution (+/-): 0.1263 % / 63.3759 % ||T1||/||T2|| : 0.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.304829 | | 2 3 | 2 1 | 18 | | 0.297480 | | 3 2 | 1 1 | 10 | | 0.304816 | | 3 2 | 2 1 | 11 | | 0.297468 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.407201 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.386300 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.407213 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.386322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.120827 Printed all double excitations greater than 0.159376 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716776243 7.3927242172 2 0.3832811241 10.4296099278 3 0.5664065328 15.4127057833 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.032831222194275 @@ 5 2 -108.921227722453850 @@ 5 3 -108.738102313726003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1462 % Double Excitation Contribution : 2.8538 % ||T1||/||T2|| : 5.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692452 | | 7 3 | 1 1 | 51 | | -0.692452 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.034611 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034543 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.034611 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.034543 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042698 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3964 % Double Excitation Contribution : 3.6036 % ||T1||/||T2|| : 5.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.540751 | | 5 1 | 2 3 | 30 | | 0.224715 | | 6 2 | 1 1 | 43 | | 0.550798 | | 7 3 | 1 1 | 51 | | 0.550798 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.056204 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.056204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7455 % Double Excitation Contribution : 6.2545 % ||T1||/||T2|| : 3.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.840916 | | 6 2 | 1 1 | 43 | | 0.273868 | | 7 3 | 1 1 | 51 | | 0.273868 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.066591 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.070863 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.103735 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.103735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050018 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571401099 4.2759999066 2 0.2025361173 5.5112881054 3 0.4274493479 11.6314884372 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.147368736588518 @@ 5 2 -109.101972729194998 @@ 5 3 -108.877059498593482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.2196 % / 0.4147 % ||T1||/||T2|| : 12.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.693760 | | 7 3 | 1 1 | 51 | | 0.693760 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005339 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006408 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006027 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007530 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005417 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003580 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006408 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006027 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007530 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005417 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003580 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005339 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.013553 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006849 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004421 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003889 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.003653 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003225 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015751 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006948 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004546 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004210 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004340 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003225 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004210 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003956 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012887 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013553 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.010018 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004736 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003588 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011614 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006849 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005341 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004421 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.015751 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006948 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004546 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003889 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003653 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004542 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004542 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009887 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003611 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003816 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009887 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003816 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003755 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003637 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003476 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003429 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006126 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003755 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005852 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.007625 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006506 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005727 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003435 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003780 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009000 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010177 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003780 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010177 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009887 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003816 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009887 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003611 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003816 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003637 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003476 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003429 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006126 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003755 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003755 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010177 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005852 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.007625 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006506 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005727 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003435 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008255 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010177 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003780 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003780 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009000 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012887 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011614 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005341 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.010018 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004736 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003956 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3289 % Double Excitation Contribution (+/-): 0.1660 % / 0.5051 % ||T1||/||T2|| : 12.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.697016 | | 7 3 | 1 1 | 51 | | 0.697016 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005034 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006500 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.006390 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.007794 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005576 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | 0.003682 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006500 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006390 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007794 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005576 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003682 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005034 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.014476 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013547 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005671 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011964 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005419 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003885 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003463 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.016178 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.007210 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004574 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004186 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004757 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003623 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004454 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004301 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004186 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004757 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004454 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.013155 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.014476 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011964 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005419 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003623 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004301 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007931 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013547 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004591 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005671 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.016178 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.007210 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004574 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003885 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003463 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004226 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004226 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009788 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003743 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003820 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003602 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003563 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005975 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003287 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.005860 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.007985 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.006408 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005955 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | -0.003358 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003972 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.003754 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004815 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003667 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010028 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009863 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004034 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009788 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003743 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003820 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003602 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003563 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005975 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003287 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004034 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005860 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.007985 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004815 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006408 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005955 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003358 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003972 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009863 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003754 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003667 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010028 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005239 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004856 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003407 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003674 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005226 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.005062 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005239 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004856 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.013155 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003407 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007931 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004591 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003674 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005226 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.005062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.003277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.4975 % / 1.0076 % ||T1||/||T2|| : 8.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.939231 | | 5 1 | 2 3 | 30 | | -0.286100 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045141 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045141 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036566 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378411893 6.4719879833 2 0.5054529644 13.7540748131 3 0.7481813614 20.3590504843 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.066667657225892 @@ 6 2 -108.799055882182444 @@ 6 3 -108.556327485119567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0301 % Double Excitation Contribution : 5.9699 % ||T1||/||T2|| : 3.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.960322 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071704 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055578 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127194 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3263 % Double Excitation Contribution : 2.6737 % ||T1||/||T2|| : 6.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.945475 | | 5 2 | 2 1 | 26 | | -0.242236 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3814 % Double Excitation Contribution : 14.6186 % ||T1||/||T2|| : 2.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 26 | | -0.463226 | | 6 1 | 1 2 | 9 | | -0.756385 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.239532 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.164295 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.080495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.184804 Printed all double excitations greater than 0.076469 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016087459 5.4860530453 2 0.4581461324 12.4667904328 3 0.7285989749 19.8261866410 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.102900100616665 @@ 6 2 -108.846362714145215 @@ 6 3 -108.575909871634721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.5096 % / 1.1199 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.980472 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026760 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040587 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051795 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.1701 % / 0.5480 % ||T1||/||T2|| : 11.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.939257 | | 5 2 | 2 1 | 26 | | -0.273126 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007851 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008365 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004862 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.003835 | | 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004005 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008365 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005047 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.013664 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003975 | | 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003767 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.004163 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011526 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.003640 | | 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004048 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.005156 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.005369 | | 6 2 2 1 | 1 7 1 3 | 43 21 | (-) 1723 | 0.003549 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005944 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006296 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003969 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003676 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.004707 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.007070 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.005311 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005324 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016773 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004096 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | -0.004758 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.004271 | | 5 1 1 2 | 9 7 3 1 | 37 28 | (-) 2305 | 0.003424 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004231 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | -0.003962 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | -0.007205 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.009592 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.004411 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.004104 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | 0.004280 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004259 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004394 | | 5 1 1 2 | 8 13 1 1 | 8 34 | (+) 2780 | -0.003406 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004782 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.003636 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006348 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008904 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003834 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.007740 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.010926 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.008819 | | 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004622 | | 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003549 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | -0.004674 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.003793 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004303 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004070 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.007274 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.009020 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.010682 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.012159 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.008916 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.008626 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004394 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006089 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.010447 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.005441 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004773 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.003723 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.005079 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.005173 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009557 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.005053 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | -0.007707 | | 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003848 | | 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003435 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.005879 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004031 | | 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.003904 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004604 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004189 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004309 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004106 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004999 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003767 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003742 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005117 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005703 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003574 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.007152 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009631 | | 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | -0.003500 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | -0.004145 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011343 | | 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.003673 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.005466 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.006212 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | 0.003394 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.004959 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.004871 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008144 | | 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | 0.004042 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006211 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007852 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003823 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008718 | | 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003621 | | 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003734 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005552 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004125 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005552 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004104 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.003897 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003929 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.003841 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004999 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003767 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005099 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006595 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.008072 | | 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003573 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005539 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | -0.007426 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | -0.004734 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003829 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.007323 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | -0.004087 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005631 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.011292 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004012 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | -0.004797 | | 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.003555 | | 8 1 1 3 | 3 10 2 1 | 6 34 | (+) 11531 | -0.003406 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.004839 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004111 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004070 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.5341 % / 2.5243 % ||T1||/||T2|| : 5.6301 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 | | 0.918992 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.037905 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.044470 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.091706 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.043704 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.043989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378411893 6.4719879833 2 0.5054529644 13.7540748131 3 0.7481813614 20.3590504843 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.066667657225878 @@ 7 2 -108.799055882182429 @@ 7 3 -108.556327485119567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0301 % Double Excitation Contribution : 5.9699 % ||T1||/||T2|| : 3.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.960322 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071704 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055578 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105621 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3263 % Double Excitation Contribution : 2.6737 % ||T1||/||T2|| : 6.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.945475 | | 5 3 | 2 1 | 29 | | -0.242236 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3814 % Double Excitation Contribution : 14.6186 % ||T1||/||T2|| : 2.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 29 | | -0.463226 | | 7 1 | 1 2 | 9 | | -0.756385 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.164295 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.239532 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.080495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.184804 Printed all double excitations greater than 0.076469 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016087459 5.4860530453 2 0.4581461324 12.4667904328 3 0.7285989749 19.8261866410 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.102900100616665 @@ 7 2 -108.846362714145201 @@ 7 3 -108.575909871634721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.5096 % / 1.1199 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.980472 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026760 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040546 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051795 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.1701 % / 0.5480 % ||T1||/||T2|| : 11.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.939257 | | 5 3 | 2 1 | 29 | | -0.273126 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007851 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008365 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008365 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004862 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.003835 | | 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004005 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005047 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.013664 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003975 | | 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003767 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.007070 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.005311 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.004163 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011526 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.003640 | | 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004048 | | 6 3 2 1 | 4 7 1 3 | 46 21 | (-) 1726 | 0.003549 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005156 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.005369 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.005944 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006296 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003969 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003676 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.004707 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005324 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.004839 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.009592 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.004104 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | 0.004280 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004394 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016773 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004096 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | -0.004758 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.004271 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (+) 2778 | 0.003406 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | -0.003962 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | -0.007205 | | 6 1 2 3 | 2 9 1 1 | 44 33 | (-) 2732 | 0.003424 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004231 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004782 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004303 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.009020 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.012159 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.008626 | | 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006089 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.003636 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006348 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004070 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003549 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003834 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.007740 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.010926 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.008819 | | 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004622 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008904 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | -0.004674 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003929 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.003841 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004999 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003767 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005099 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.010447 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004189 | | 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.003904 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004604 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | -0.004145 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005552 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011343 | | 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.003673 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004309 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004106 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004999 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003767 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003742 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.005466 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.006212 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | 0.003394 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.004959 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005117 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005703 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003574 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.007152 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.004871 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008144 | | 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | 0.004042 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006595 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007852 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005552 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004773 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.005879 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004031 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.005441 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.003723 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.005079 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.005173 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009557 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006211 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.005053 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | -0.007707 | | 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003848 | | 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003435 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.008072 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009631 | | 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | -0.003500 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008718 | | 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003734 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004125 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003823 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003621 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004104 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.003897 | | 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003678 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004111 | | 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003573 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.007323 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (+) 11533 | -0.003406 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | 0.004087 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003829 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.011292 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.004411 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.003555 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005631 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.003793 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004012 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | -0.004797 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004259 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004070 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005539 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.007274 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.010682 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.008916 | | 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004394 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | -0.004734 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | -0.007426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.5341 % / 2.5243 % ||T1||/||T2|| : 5.6301 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 | | 0.918992 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.037905 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.043704 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.091706 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.044470 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.043989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2437672874 6.6332453148 2 0.2716777070 7.3927264674 3 0.8852903332 24.0899753947 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.060741559152632 @@ 8 2 -109.032831139500374 @@ 8 3 -108.419218513314405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6398 % Double Excitation Contribution : 2.3602 % ||T1||/||T2|| : 6.4319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.693079 | | 7 2 | 1 1 | 10 | | 0.693084 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.032842 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.032842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1463 % Double Excitation Contribution : 2.8537 % ||T1||/||T2|| : 5.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.692454 | | 7 2 | 1 1 | 10 | | 0.692450 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.034281 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.034279 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.042696 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.042696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5384 % Double Excitation Contribution : 7.4616 % ||T1||/||T2|| : 3.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.674797 | | 7 2 | 2 1 | 11 | | 0.674821 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.083441 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.097995 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.097993 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.083441 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.058953 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.058958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192394 Printed all double excitations greater than 0.054632 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2025352813 5.5112653568 2 0.2407319439 6.5506494164 3 0.8797786359 23.9399944804 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.101973565191287 @@ 8 2 -109.063776902660919 @@ 8 3 -108.424730210666240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3289 % Double Excitation Contribution (+/-): 0.1660 % / 0.5051 % ||T1||/||T2|| : 12.1659 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 | 18 | | 0.697014 | | 7 2 | 1 1 | 10 | | 0.697019 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016653 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1182 % Double Excitation Contribution (+/-): 0.1999 % / 0.6819 % ||T1||/||T2|| : 10.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698203 | | 7 2 | 1 1 | 10 | | -0.698190 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019249 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.019246 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.021204 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.021204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0451 % Double Excitation Contribution (+/-): 0.3874 % / 1.5675 % ||T1||/||T2|| : 7.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.692107 | | 7 2 | 2 1 | 11 | | 0.691998 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.036411 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.043680 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.043679 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.036411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027964 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3045088465367485 Iter. 1: Coupled cluster CCSD energy : -109.1266247572563088 Iter. 2: Coupled cluster CCSD energy : -109.1919432814907509 Iter. 3: Coupled cluster CCSD energy : -109.1971661281888117 Iter. 4: Coupled cluster CCSD energy : -109.2025085004979985 Iter. 5: Coupled cluster CCSD energy : -109.2039728260194380 Iter. 6: Coupled cluster CCSD energy : -109.2043062748482498 Iter. 7: Coupled cluster CCSD energy : -109.2044087197428013 Iter. 8: Coupled cluster CCSD energy : -109.2044372914094481 Iter. 9: Coupled cluster CCSD energy : -109.2044360924292761 Iter. 10: Coupled cluster CCSD energy : -109.2044370512623885 Iter. 11: Coupled cluster CCSD energy : -109.2044360436901371 Iter. 12: Coupled cluster CCSD energy : -109.2044364966143633 Iter. 13: Coupled cluster CCSD energy : -109.2044362836823552 Iter. 14: Coupled cluster CCSD energy : -109.2044363206566402 Iter. 15: Coupled cluster CCSD energy : -109.2044363309241817 Iter. 16: Coupled cluster CCSD energy : -109.2044363449216462 Iter. 17: Coupled cluster CCSD energy : -109.2044363496523829 CCSD energy converged to within 0.10D-07 is -109.204436349652 Final 2-norm of the CC vector function: 1.32613362D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total RSTAR energy: -109.3045088465 Total CCSD energy: -109.2044363497 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3506442753 9.5415160967 2 0.4118274917 11.2063961052 3 0.4901415176 13.3374291528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853792074336255 @@ 1 2 -108.792608857940579 @@ 1 3 -108.714294832048239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0285 % Double Excitation Contribution : 98.9715 % ||T1||/||T2|| : 0.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.061370 | | 2 2 | 2 1 | 41 | | -0.024009 | | 3 3 | 1 1 | 47 | | 0.061369 | | 3 3 | 2 1 | 48 | | -0.024010 | | 5 5 | 1 2 | 68 | | -0.031661 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.388380 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.388379 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.761845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.020283 Printed all double excitations greater than 0.198969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011411 | | 3 3 | 5 1 | 51 | | 0.011410 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282217 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564444 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282217 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282218 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564445 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.003227 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7143 % Double Excitation Contribution : 96.2857 % ||T1||/||T2|| : 0.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.127799 | | 2 2 | 2 1 | 41 | | 0.044163 | | 3 3 | 1 1 | 47 | | 0.127799 | | 3 3 | 2 1 | 48 | | -0.044163 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.323059 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.323058 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.580016 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.580014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.038545 Printed all double excitations greater than 0.196251 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422475148 14.7553054626 2 0.6081604607 16.5488879561 3 0.6156324718 16.7522117233 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.662188834836471 @@ 1 2 -108.596275889001248 @@ 1 3 -108.588803877816531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2076 % Double Excitation Contribution (+/-): 73.7761 % / 13.0163 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.198318 | | 3 3 | 1 1 | 47 | | 0.198318 | | 5 5 | 1 2 | 68 | | 0.195859 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.213343 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.213343 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.806754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.072685 Printed all double excitations greater than 0.186325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2456 % Double Excitation Contribution (+/-): 0.6158 % / 5.1386 % ||T1||/||T2|| : 4.0470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.755613 | | 5 5 | 1 2 | 68 | | -0.538064 | | 5 5 | 2 2 | 69 | | 0.244705 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.052415 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.052415 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.054421 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.117287 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.048332 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.117287 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.048332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194160 Printed all double excitations greater than 0.047977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1891 % Double Excitation Contribution (+/-): 0.6432 % / 15.1677 % ||T1||/||T2|| : 2.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.646206 | | 5 5 | 1 2 | 68 | | 0.612202 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.246412 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.246412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.183509 Printed all double excitations greater than 0.079526 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4076722901 11.0933273186 2 0.5229137996 14.2292083099 3 0.5523418788 15.0299870788 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.796764059519745 @@ 2 2 -108.681522550042956 @@ 2 3 -108.652094470868775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9891 % Double Excitation Contribution : 55.0109 % ||T1||/||T2|| : 0.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.657236 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.558459 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.181362 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.385786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.134148 Printed all double excitations greater than 0.148339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1185 % Double Excitation Contribution : 60.8815 % ||T1||/||T2|| : 0.8016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.617323 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.162872 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.447162 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.531337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.125090 Printed all double excitations greater than 0.156053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3379 % Double Excitation Contribution : 80.6621 % ||T1||/||T2|| : 0.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.088816 | | 6 5 | 1 2 | 46 | | 0.418525 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485672 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.186578 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.672029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.087950 Printed all double excitations greater than 0.179624 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3737966359 10.1715238750 2 0.4146864026 11.2841910265 3 0.4765146994 12.9666245680 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.830639713785516 @@ 2 2 -108.789749947098898 @@ 2 3 -108.727921650216430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4453 % Double Excitation Contribution (+/-): 0.1305 % / 5.4242 % ||T1||/||T2|| : 4.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.959062 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.050376 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.139946 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.123977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3052 % Double Excitation Contribution (+/-): 11.1588 % / 85.5360 % ||T1||/||T2|| : 0.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.041850 | | 2 1 | 1 3 | 15 | | 0.137851 | | 2 1 | 2 3 | 16 | | -0.044946 | | 6 5 | 1 2 | 46 | | 0.086951 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.616630 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.322962 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.036360 Printed all double excitations greater than 0.196667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1324 % Double Excitation Contribution (+/-): 35.8979 % / 42.9697 % ||T1||/||T2|| : 0.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.449963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.585390 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.494685 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.386253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.091940 Printed all double excitations greater than 0.177615 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4076722901 11.0933273186 2 0.5229137996 14.2292083099 3 0.5523418788 15.0299870788 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.796764059519731 @@ 3 2 -108.681522550042956 @@ 3 3 -108.652094470868775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9891 % Double Excitation Contribution : 55.0109 % ||T1||/||T2|| : 0.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.657236 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.181362 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.558459 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.385786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.134148 Printed all double excitations greater than 0.148339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1185 % Double Excitation Contribution : 60.8815 % ||T1||/||T2|| : 0.8016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.617323 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.162872 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.531337 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.447162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.125090 Printed all double excitations greater than 0.156053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3379 % Double Excitation Contribution : 80.6621 % ||T1||/||T2|| : 0.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.088816 | | 7 5 | 1 2 | 46 | | 0.418525 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.186578 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.485672 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.672029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.087950 Printed all double excitations greater than 0.179624 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3737966359 10.1715238750 2 0.4146864026 11.2841910265 3 0.4765146994 12.9666245680 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.830639713785516 @@ 3 2 -108.789749947098898 @@ 3 3 -108.727921650216430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4453 % Double Excitation Contribution (+/-): 0.1305 % / 5.4242 % ||T1||/||T2|| : 4.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.959062 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.139946 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.050376 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.123977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3052 % Double Excitation Contribution (+/-): 11.1588 % / 85.5360 % ||T1||/||T2|| : 0.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.041850 | | 3 1 | 1 3 | 15 | | 0.137851 | | 3 1 | 2 3 | 16 | | -0.044946 | | 7 5 | 1 2 | 46 | | 0.086951 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.616630 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.322962 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.645399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.036360 Printed all double excitations greater than 0.196667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1324 % Double Excitation Contribution (+/-): 35.8979 % / 42.9697 % ||T1||/||T2|| : 0.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.449963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.494685 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.585390 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.386253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.091940 Printed all double excitations greater than 0.177615 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4901415193 13.3374291978 2 0.4927293790 13.4078484443 3 0.5341689313 14.5354760226 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.714294830392078 @@ 4 2 -108.711706970622629 @@ 4 3 -108.670267418354499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9611 % Double Excitation Contribution : 98.0389 % ||T1||/||T2|| : 0.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.092862 | | 2 3 | 2 1 | 18 | | -0.032091 | | 3 2 | 1 1 | 10 | | 0.092862 | | 3 2 | 2 1 | 11 | | -0.032091 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.656234 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.656198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.028008 Printed all double excitations greater than 0.198029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5698 % Double Excitation Contribution : 96.4302 % ||T1||/||T2|| : 0.1924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.124780 | | 2 3 | 2 1 | 18 | | -0.043896 | | 3 2 | 1 1 | 10 | | 0.124780 | | 3 2 | 2 1 | 11 | | -0.043896 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.637849 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.637816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.037788 Printed all double excitations greater than 0.196398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5215 % Double Excitation Contribution : 94.4785 % ||T1||/||T2|| : 0.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.157590 | | 2 3 | 2 1 | 18 | | 0.048766 | | 3 2 | 1 1 | 10 | | 0.157590 | | 3 2 | 2 1 | 11 | | -0.048767 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.465575 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.465592 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.465575 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.465592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.046996 Printed all double excitations greater than 0.194400 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3488671593 9.4931583088 2 0.4083087806 11.1106471057 3 0.5114300392 13.9167192931 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.855569190394334 @@ 4 2 -108.796127569034894 @@ 4 3 -108.693006310456965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2592 % Double Excitation Contribution (+/-): 0.0709 % / 99.6699 % ||T1||/||T2|| : 0.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.032907 | | 3 2 | 1 1 | 10 | | -0.032907 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.491937 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.484173 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491937 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.484173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.010183 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9940 % Double Excitation Contribution (+/-): 0.1669 % / 98.8392 % ||T1||/||T2|| : 0.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.067114 | | 3 2 | 1 1 | 10 | | 0.067114 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.498804 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.474375 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.498804 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.474375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.019939 Printed all double excitations greater than 0.199004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5832 % Double Excitation Contribution (+/-): 6.1478 % / 81.2691 % ||T1||/||T2|| : 0.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.234124 | | 2 3 | 2 1 | 18 | | -0.084680 | | 3 2 | 1 1 | 10 | | -0.234124 | | 3 2 | 2 1 | 11 | | 0.084680 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.316839 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.388273 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.411153 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.388273 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.411153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.070945 Printed all double excitations greater than 0.186994 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129694870 5.7951945345 2 0.3572806225 9.7221002899 3 0.5981366031 16.2761249171 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.991466862699582 @@ 5 2 -108.847155727142450 @@ 5 3 -108.606299746548657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5347 % Double Excitation Contribution : 4.4653 % ||T1||/||T2|| : 4.6255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.685720 | | 7 3 | 1 1 | 51 | | -0.685720 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.066291 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.048179 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.066291 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.048179 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043007 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057183 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043007 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8056 % Double Excitation Contribution : 4.1944 % ||T1||/||T2|| : 4.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.576901 | | 5 1 | 2 3 | 30 | | 0.253227 | | 6 2 | 1 1 | 43 | | 0.521594 | | 7 3 | 1 1 | 51 | | 0.521594 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.043368 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.043368 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.049324 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5789 % Double Excitation Contribution : 6.4211 % ||T1||/||T2|| : 3.8175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.772562 | | 5 1 | 2 3 | 30 | | 0.237594 | | 6 2 | 1 1 | 43 | | 0.311721 | | 7 3 | 1 1 | 51 | | 0.311721 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.053367 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.062090 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.077819 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.077819 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053678 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.061518 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053678 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.061518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.193472 Printed all double excitations greater than 0.050680 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0786905231 2.1412780572 2 0.1404282003 3.8212457112 3 0.3975800640 10.8187038763 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.125745826572881 @@ 5 2 -109.064008149393729 @@ 5 3 -108.806856285632335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4189 % Double Excitation Contribution (+/-): 0.1663 % / 0.4147 % ||T1||/||T2|| : 13.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.693513 | | 7 3 | 1 1 | 51 | | 0.693513 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005623 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005031 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005427 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006820 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005006 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003149 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005031 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005427 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006820 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005006 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003149 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005623 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005602 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003223 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004458 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004232 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003483 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007785 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003537 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004418 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004697 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003223 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003483 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003537 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004418 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004697 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003533 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009385 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005602 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008928 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003951 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003084 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009410 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003839 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007785 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004458 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004232 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004302 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004302 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003702 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011541 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004199 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003656 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004043 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011541 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004043 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005079 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004534 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004099 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003136 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003431 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003082 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003127 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007314 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003444 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003763 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005079 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003986 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006467 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005025 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004956 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003239 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004089 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013424 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003797 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011988 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003349 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003239 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007966 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004089 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004175 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003905 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011988 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011541 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004043 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003702 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011541 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004199 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003656 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004043 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004534 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004099 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003136 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003431 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003082 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003127 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007314 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005079 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003444 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003763 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005079 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003239 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011988 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003986 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006467 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005025 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004956 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003239 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007966 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011988 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003349 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004089 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004089 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013424 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003797 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004175 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003905 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009385 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009410 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003839 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008928 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003951 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003533 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3253 % Double Excitation Contribution (+/-): 0.0906 % / 0.5841 % ||T1||/||T2|| : 12.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.696731 | | 7 3 | 1 1 | 51 | | 0.696731 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.018301 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.018301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7486 % Double Excitation Contribution (+/-): 0.2061 % / 1.0453 % ||T1||/||T2|| : 8.8832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.925658 | | 5 1 | 2 3 | 30 | | -0.322766 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.035494 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.035494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022373 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122250213 5.7749365949 2 0.4487631698 12.2114670323 3 0.6442666806 17.5313881797 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.992211328304606 @@ 6 2 -108.755673179866946 @@ 6 3 -108.560169669043518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4765 % Double Excitation Contribution : 5.5235 % ||T1||/||T2|| : 4.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.963119 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059374 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.126880 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.074863 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8369 % Double Excitation Contribution : 4.1631 % ||T1||/||T2|| : 4.7980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.928609 | | 5 2 | 2 1 | 26 | | -0.267081 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.068716 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.043039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5629 % Double Excitation Contribution : 47.4371 % ||T1||/||T2|| : 1.0526 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 | | -0.688974 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.503176 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180881 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.344810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.145001 Printed all double excitations greater than 0.137749 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683424395 4.5808307998 2 0.3998389438 10.8801711229 3 0.6469644285 17.6047976345 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.036093910161696 @@ 6 2 -108.804597405813368 @@ 6 3 -108.557471921137164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.1933 % / 1.0420 % ||T1||/||T2|| : 8.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.982142 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.022582 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030236 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044634 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1242 % / 0.8071 % ||T1||/||T2|| : 10.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.931132 | | 5 2 | 2 1 | 26 | | -0.297513 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026523 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.021119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8588 % Double Excitation Contribution (+/-): 1.8065 % / 24.3347 % ||T1||/||T2|| : 1.6809 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 | | 0.831974 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.217760 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.116235 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.123242 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.378323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.171882 Printed all double excitations greater than 0.102257 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122250213 5.7749365949 2 0.4487631698 12.2114670323 3 0.6442666806 17.5313881797 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.992211328304592 @@ 7 2 -108.755673179866946 @@ 7 3 -108.560169669043518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4765 % Double Excitation Contribution : 5.5235 % ||T1||/||T2|| : 4.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.963119 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059374 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.074863 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.126880 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8369 % Double Excitation Contribution : 4.1631 % ||T1||/||T2|| : 4.7980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.928609 | | 5 3 | 2 1 | 29 | | -0.267081 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.068716 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.043039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5629 % Double Excitation Contribution : 47.4371 % ||T1||/||T2|| : 1.0526 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 | | -0.688974 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180881 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.503176 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.344810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.145001 Printed all double excitations greater than 0.137749 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683424395 4.5808307998 2 0.3998389438 10.8801711229 3 0.6469644285 17.6047976345 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.036093910161696 @@ 7 2 -108.804597405813368 @@ 7 3 -108.557471921137164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.1933 % / 1.0420 % ||T1||/||T2|| : 8.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.982142 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.022582 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044634 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030236 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1242 % / 0.8071 % ||T1||/||T2|| : 10.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.931132 | | 5 3 | 2 1 | 29 | | -0.297513 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026523 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.021119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8588 % Double Excitation Contribution (+/-): 1.8065 % / 24.3347 % ||T1||/||T2|| : 1.6809 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 | | 0.831974 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.123242 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.116235 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.217760 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.378323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.171882 Printed all double excitations greater than 0.102257 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908433219 5.1931109551 2 0.2129695433 5.7951960670 3 0.8347858350 22.7156780889 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.013593027791529 @@ 8 2 -108.991466806378995 @@ 8 3 -108.369650514663107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9421 % Double Excitation Contribution : 3.0579 % ||T1||/||T2|| : 5.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.690041 | | 7 2 | 1 1 | 10 | | 0.690041 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.035271 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.035271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5347 % Double Excitation Contribution : 4.4653 % ||T1||/||T2|| : 4.6255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.685720 | | 7 2 | 1 1 | 10 | | 0.685720 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043008 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.057183 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043008 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6292 % Double Excitation Contribution : 18.3708 % ||T1||/||T2|| : 2.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.632275 | | 7 2 | 2 1 | 11 | | 0.632285 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.106340 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.126126 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.126127 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.106338 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.086590 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.086591 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.141865 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.116598 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.141864 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.116596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.180698 Printed all double excitations greater than 0.085722 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1404278424 3.8212359728 2 0.1782632991 4.8507911228 3 0.7442053008 20.2508563716 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.064008507272575 @@ 8 2 -109.026173050535121 @@ 8 3 -108.460231048837429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3253 % Double Excitation Contribution (+/-): 0.0906 % / 0.5841 % ||T1||/||T2|| : 12.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696731 | | 7 2 | 1 1 | 10 | | 0.696731 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005612 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005612 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007222 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004968 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003297 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007222 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004968 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003297 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007017 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009548 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007306 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005256 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005447 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005256 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005447 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.015525 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009079 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004064 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004152 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.015525 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009079 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004064 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009548 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007306 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007017 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004152 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004019 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004019 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011753 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004108 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003683 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004267 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003703 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.003988 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003716 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003859 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007054 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004524 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003728 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003682 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006390 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005638 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013929 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003855 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004161 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004807 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003549 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005114 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003395 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003987 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004096 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004001 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003874 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011884 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003683 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004267 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003703 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011753 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004108 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004524 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.003988 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003716 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003859 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007054 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003728 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003682 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006390 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004161 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004807 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003549 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005638 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003987 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005114 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003395 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011884 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004096 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013929 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003855 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004001 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003874 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005378 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006286 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.009600 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006436 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004825 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004176 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005043 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005338 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004318 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006936 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003536 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008752 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006701 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003437 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003925 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.009600 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006436 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005378 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006286 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004825 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006701 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004318 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003536 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008752 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005338 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006936 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003437 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004176 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005043 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9142 % Double Excitation Contribution (+/-): 0.1076 % / 0.9782 % ||T1||/||T2|| : 9.5446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696872 | | 7 2 | 1 1 | 10 | | -0.696872 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021234 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.028525 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021234 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.028525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3208 % Double Excitation Contribution (+/-): 0.6245 % / 96.0547 % ||T1||/||T2|| : 0.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.068114 | | 6 3 | 2 1 | 19 | | -0.044028 | | 7 2 | 2 1 | 11 | | -0.044032 | | 8 1 | 1 3 | 7 | | -0.152795 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674088 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.036446 Printed all double excitations greater than 0.196651 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.2044363496523829 Iter. 1: Coupled cluster CC3 energy : -109.2596675932270642 Iter. 2: Coupled cluster CC3 energy : -109.2453958846110140 Iter. 3: Coupled cluster CC3 energy : -109.2472714849041751 Iter. 4: Coupled cluster CC3 energy : -109.2479222255862084 Iter. 5: Coupled cluster CC3 energy : -109.2482072149225303 Iter. 6: Coupled cluster CC3 energy : -109.2483715873254084 Iter. 7: Coupled cluster CC3 energy : -109.2484086539324011 Iter. 8: Coupled cluster CC3 energy : -109.2484173696899745 Iter. 9: Coupled cluster CC3 energy : -109.2484182930868144 Iter. 10: Coupled cluster CC3 energy : -109.2484179527330781 Iter. 11: Coupled cluster CC3 energy : -109.2484182935385064 Iter. 12: Coupled cluster CC3 energy : -109.2484182221224245 Iter. 13: Coupled cluster CC3 energy : -109.2484182345267527 Iter. 14: Coupled cluster CC3 energy : -109.2484182264396964 CC3 energy converged to within 0.10D-07 is -109.248418226440 Final 2-norm of the CC vector function: 6.21882359D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total RSTAR energy: -109.2044363497 Total CC3 energy: -109.2484182264 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.490142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714916213 7.3876628168 2 0.3423212414 9.3150348223 3 0.4030178468 10.9666734728 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.976926605147881 @@ 1 2 -108.906096985065020 @@ 1 3 -108.845400379638946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7057 % Double Excitation Contribution : 99.2943 % ||T1||/||T2|| : 0.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.017953 | | 2 2 | 1 1 | 40 | | 0.051419 | | 2 2 | 2 1 | 41 | | -0.020668 | | 3 3 | 1 1 | 47 | | 0.051419 | | 3 3 | 2 1 | 48 | | -0.020668 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384368 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384368 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.016801 Printed all double excitations greater than 0.199293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution : 99.9753 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011113 | | 3 3 | 5 1 | 51 | | 0.011113 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282013 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564027 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282013 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282014 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564028 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.003143 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2228 % Double Excitation Contribution : 99.7772 % ||T1||/||T2|| : 0.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | -0.011355 | | 2 2 | 1 1 | 40 | | 0.027441 | | 2 2 | 2 1 | 41 | | -0.013020 | | 3 3 | 1 1 | 47 | | -0.027441 | | 3 3 | 2 1 | 48 | | 0.013020 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.225978 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.225978 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.611817 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.611817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.009440 Printed all double excitations greater than 0.199777 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= 0.403018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274300 7.464095 2 0.344841 9.383608 3 0.406539 11.062494 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= 0.406539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274180 7.460805 2 0.344743 9.380924 3 0.406404 11.058823 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= 0.406404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274184 7.460916 2 0.344746 9.381027 3 0.406409 11.058963 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.842008815825295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7169 % Double Excitation Contribution : 99.2831 % ||T1||/||T2|| : 0.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.017701 | | 2 2 | 1 1 | 40 | | 0.051844 | | 2 2 | 2 1 | 41 | | -0.020804 | | 3 3 | 1 1 | 47 | | 0.051844 | | 3 3 | 2 1 | 48 | | -0.020804 | | 5 5 | 1 2 | 68 | | -0.017301 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384502 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384502 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.016934 Printed all double excitations greater than 0.199282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011125 | | 3 3 | 5 1 | 51 | | 0.011125 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282001 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563997 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282001 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282000 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563996 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.003147 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2151 % Double Excitation Contribution : 99.7849 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | -0.010819 | | 2 2 | 1 1 | 40 | | 0.027079 | | 2 2 | 2 1 | 41 | | -0.012649 | | 3 3 | 1 1 | 47 | | -0.027079 | | 3 3 | 2 1 | 48 | | 0.012649 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.219869 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.219869 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.617262 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.617262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.009276 Printed all double excitations greater than 0.199785 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= 0.344746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276076 7.512417 2 0.346447 9.427292 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= 0.346447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276027 7.511068 2 0.346401 9.426046 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.902017393248926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7246 % Double Excitation Contribution : 99.2754 % ||T1||/||T2|| : 0.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.017531 | | 2 2 | 1 1 | 40 | | 0.052131 | | 2 2 | 2 1 | 41 | | -0.020901 | | 3 3 | 1 1 | 47 | | 0.052131 | | 3 3 | 2 1 | 48 | | -0.020901 | | 5 5 | 1 2 | 68 | | -0.017687 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384620 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384620 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.017025 Printed all double excitations greater than 0.199274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011131 | | 3 3 | 5 1 | 51 | | 0.011131 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281990 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563978 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281990 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281989 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563978 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.003148 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278091 7.567243 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278033 7.565674 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.970384803081330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7330 % Double Excitation Contribution : 99.2670 % ||T1||/||T2|| : 0.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.017358 | | 2 2 | 1 1 | 40 | | 0.052440 | | 2 2 | 2 1 | 41 | | -0.021006 | | 3 3 | 1 1 | 47 | | 0.052440 | | 3 3 | 2 1 | 48 | | -0.021006 | | 5 5 | 1 2 | 68 | | -0.018097 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384743 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384743 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.761883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.017124 Printed all double excitations greater than 0.199266 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.615632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4412394073 12.0067350409 2 0.5330879692 14.5060615473 3 0.5941905201 16.1687465360 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.807178819130186 @@ 1 2 -108.715330257250557 @@ 1 3 -108.654227706353609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7953 % Double Excitation Contribution (+/-): 81.7383 % / 15.4664 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.061468 | | 3 3 | 1 1 | 47 | | 0.061468 | | 5 5 | 1 2 | 68 | | 0.121155 | | 5 5 | 2 2 | 69 | | -0.039798 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234880 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234880 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.840444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.033438 Printed all double excitations greater than 0.197185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1156 % Double Excitation Contribution (+/-): 0.8634 % / 75.0210 % ||T1||/||T2|| : 0.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.459023 | | 5 5 | 2 2 | 69 | | -0.122138 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.567563 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.183368 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.567563 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.183368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.098215 Printed all double excitations greater than 0.174223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.5047 % / 2.4255 % ||T1||/||T2|| : 5.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.940691 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.060283 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.060283 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.038675 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.038675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 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= 0.594191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442266 12.034675 2 0.533920 14.528694 3 0.594442 16.175582 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= 0.594442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442255 12.034371 2 0.533912 14.528481 3 0.594440 16.175534 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.653978284971856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8420 % Double Excitation Contribution (+/-): 81.7029 % / 15.4550 % ||T1||/||T2|| : 0.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.062817 | | 3 3 | 1 1 | 47 | | 0.062817 | | 5 5 | 1 2 | 68 | | 0.121478 | | 5 5 | 2 2 | 69 | | -0.039874 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234790 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234790 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.840278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.033717 Printed all double excitations greater than 0.197137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3387 % Double Excitation Contribution (+/-): 0.8604 % / 74.8010 % ||T1||/||T2|| : 0.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.461206 | | 5 5 | 2 2 | 69 | | -0.122855 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.566613 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.183306 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.566613 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.183306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.098668 Printed all double excitations greater than 0.173967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0837 % Double Excitation Contribution (+/-): 0.5022 % / 2.4140 % ||T1||/||T2|| : 5.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.940648 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.059915 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.059915 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.038656 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.038656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034154 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= 0.533912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445051 12.110459 2 0.536182 14.590247 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= 0.536182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444949 12.107680 2 0.536103 14.588106 Converged root to diff. 0.000079 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.712315166859696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9711 % Double Excitation Contribution (+/-): 81.6045 % / 15.4244 % ||T1||/||T2|| : 0.1750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.066397 | | 3 3 | 1 1 | 47 | | 0.066397 | | 5 5 | 1 2 | 68 | | 0.122380 | | 5 5 | 2 2 | 69 | | -0.040086 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234550 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234550 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.839836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.034474 Printed all double excitations greater than 0.197006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9659 % Double Excitation Contribution (+/-): 0.8529 % / 74.1812 % ||T1||/||T2|| : 0.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.467290 | | 5 5 | 2 2 | 69 | | -0.124675 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.563997 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.182923 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.563997 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.182923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.099932 Printed all double excitations greater than 0.173244 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448912 12.215515 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448746 12.211003 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448753 12.211179 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.799665638888612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1595 % Double Excitation Contribution (+/-): 81.4575 % / 15.3830 % ||T1||/||T2|| : 0.1806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.071266 | | 3 3 | 1 1 | 47 | | 0.071266 | | 5 5 | 1 2 | 68 | | 0.123743 | | 5 5 | 2 2 | 69 | | -0.040407 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234201 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234201 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.839171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.035550 Printed all double excitations greater than 0.196815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.552342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293449087 8.9619308491 2 0.4386740815 11.9369289745 3 0.4888106962 13.3012156591 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.919073317708680 @@ 2 2 -108.809744144943508 @@ 2 3 -108.759607530279794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7446 % Double Excitation Contribution : 84.2554 % ||T1||/||T2|| : 0.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.384363 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.670862 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211767 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.540201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.079359 Printed all double excitations greater than 0.183582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6744 % Double Excitation Contribution : 94.3256 % ||T1||/||T2|| : 0.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.228091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.371279 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.809545 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.297311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.047642 Printed all double excitations greater than 0.194243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7346 % Double Excitation Contribution : 34.2654 % ||T1||/||T2|| : 1.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.799397 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.130998 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.289554 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.163599 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.200471 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.215743 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.204809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.162154 Printed all double excitations greater than 0.117073 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= 0.488811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332092 9.036696 2 0.441455 12.012613 3 0.490240 13.340096 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= 0.490240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332033 9.035086 2 0.441395 12.010969 3 0.490213 13.339387 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.758204751371480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2245 % Double Excitation Contribution : 83.7755 % ||T1||/||T2|| : 0.4401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.390314 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.669426 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211120 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.537925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080559 Printed all double excitations greater than 0.183058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0752 % Double Excitation Contribution : 93.9248 % ||T1||/||T2|| : 0.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.236422 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.365197 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.807900 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.301732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.049296 Printed all double excitations greater than 0.193830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7608 % Double Excitation Contribution : 34.2392 % ||T1||/||T2|| : 1.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.799721 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.145799 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.279547 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.163488 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.199473 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.219695 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.205651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.162186 Printed all double excitations greater than 0.117029 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= 0.441395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334034 9.089520 2 0.443431 12.066383 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= 0.443431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333953 9.087330 2 0.443349 12.064140 Converged root to diff. 0.000082 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.805069230503463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5796 % Double Excitation Contribution : 83.4204 % ||T1||/||T2|| : 0.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.394666 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.668345 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210669 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.536225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.081436 Printed all double excitations greater than 0.182670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3909 % Double Excitation Contribution : 93.6091 % ||T1||/||T2|| : 0.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.242799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.360643 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.806536 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.305041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.050560 Printed all double excitations greater than 0.193504 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338126 9.200883 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337978 9.196850 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337984 9.196999 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.910434708128633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3386 % Double Excitation Contribution : 82.6614 % ||T1||/||T2|| : 0.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.403806 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.666078 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209749 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.532500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.083279 Printed all double excitations greater than 0.181837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.476515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138382335 8.5399727528 2 0.3361891727 9.1481727447 3 0.3984271116 10.8417532141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.934579992892424 @@ 2 2 -108.912229053772720 @@ 2 3 -108.849991114814230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9463 % Double Excitation Contribution (+/-): 9.6416 % / 84.4122 % ||T1||/||T2|| : 0.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.105534 | | 2 1 | 2 3 | 16 | | -0.050407 | | 6 5 | 1 2 | 46 | | -0.209860 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583219 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.299569 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.667685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.048770 Printed all double excitations greater than 0.193963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6397 % Double Excitation Contribution (+/-): 14.8807 % / 30.4796 % ||T1||/||T2|| : 1.0975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.729266 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.217684 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.376494 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.439054 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.203651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.147837 Printed all double excitations greater than 0.134700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1731 % Double Excitation Contribution (+/-): 9.5684 % / 10.2585 % ||T1||/||T2|| : 2.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.882508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.151814 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.301616 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.128767 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.124607 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.155974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.179079 Printed all double excitations greater than 0.089055 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= 0.398427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317270 8.633354 2 0.339280 9.232288 3 0.400065 10.886332 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= 0.400065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317201 8.631469 2 0.339225 9.230788 3 0.400044 10.885755 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.848374076146939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0912 % Double Excitation Contribution (+/-): 9.5130 % / 84.3958 % ||T1||/||T2|| : 0.2547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.106524 | | 2 1 | 2 3 | 16 | | -0.050642 | | 6 5 | 1 2 | 46 | | -0.212633 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.581974 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.297518 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049361 Printed all double excitations greater than 0.193813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9723 % Double Excitation Contribution (+/-): 14.0039 % / 29.0238 % ||T1||/||T2|| : 1.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.744623 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.221897 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.365071 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.427617 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.188278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.150960 Printed all double excitations greater than 0.131191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6475 % Double Excitation Contribution (+/-): 10.0993 % / 10.2532 % ||T1||/||T2|| : 1.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.879675 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.139809 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.310016 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.139192 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.110729 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.168272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.178491 Printed all double excitations greater than 0.090227 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= 0.339225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319721 8.700061 2 0.341428 9.290719 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= 0.341428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319634 8.697677 2 0.341361 9.288915 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.907056880454661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2029 % Double Excitation Contribution (+/-): 9.4255 % / 84.3716 % ||T1||/||T2|| : 0.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.107215 | | 2 1 | 2 3 | 16 | | -0.050819 | | 6 5 | 1 2 | 46 | | -0.214782 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.581050 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.296115 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.669168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049811 Printed all double excitations greater than 0.193698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6921 % Double Excitation Contribution (+/-): 13.3446 % / 27.9633 % ||T1||/||T2|| : 1.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.755744 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.225008 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.356249 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.418840 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.176658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.153222 Printed all double excitations greater than 0.128542 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320506 8.721405 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320471 8.720461 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.927947160806795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2079 % Double Excitation Contribution (+/-): 9.4241 % / 84.3680 % ||T1||/||T2|| : 0.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.107482 | | 2 1 | 2 3 | 16 | | -0.050858 | | 6 5 | 1 2 | 46 | | -0.214734 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.580997 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.296092 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.669165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049831 Printed all double excitations greater than 0.193693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.552342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293449087 8.9619308491 2 0.4386740815 11.9369289745 3 0.4888106962 13.3012156591 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.919073317708694 @@ 3 2 -108.809744144943508 @@ 3 3 -108.759607530279794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7446 % Double Excitation Contribution : 84.2554 % ||T1||/||T2|| : 0.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.384363 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211767 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.670862 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.540201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.079359 Printed all double excitations greater than 0.183582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6744 % Double Excitation Contribution : 94.3256 % ||T1||/||T2|| : 0.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.228091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.371279 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.297311 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.809545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.047642 Printed all double excitations greater than 0.194243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7346 % Double Excitation Contribution : 34.2654 % ||T1||/||T2|| : 1.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.799397 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.200471 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.289554 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.130998 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.163599 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.204809 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.215743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.162154 Printed all double excitations greater than 0.117073 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= 0.488811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332092 9.036696 2 0.441455 12.012613 3 0.490240 13.340096 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= 0.490240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332033 9.035086 2 0.441395 12.010969 3 0.490213 13.339387 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.758204751371480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2245 % Double Excitation Contribution : 83.7755 % ||T1||/||T2|| : 0.4401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.390314 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211120 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.669426 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.537925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080559 Printed all double excitations greater than 0.183058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0752 % Double Excitation Contribution : 93.9248 % ||T1||/||T2|| : 0.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.236422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.365197 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.301732 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.807900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.049296 Printed all double excitations greater than 0.193830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7608 % Double Excitation Contribution : 34.2392 % ||T1||/||T2|| : 1.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.799721 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.199473 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.279547 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.145799 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.163488 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.205651 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.219695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.162186 Printed all double excitations greater than 0.117029 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= 0.441395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334034 9.089520 2 0.443431 12.066383 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= 0.443431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333953 9.087330 2 0.443349 12.064140 Converged root to diff. 0.000082 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.805069230503449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5796 % Double Excitation Contribution : 83.4204 % ||T1||/||T2|| : 0.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.394666 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210669 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.668345 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.536225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.081436 Printed all double excitations greater than 0.182670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3909 % Double Excitation Contribution : 93.6091 % ||T1||/||T2|| : 0.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.242799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.360643 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.305041 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.806536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.050560 Printed all double excitations greater than 0.193504 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338126 9.200883 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337978 9.196850 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337984 9.196999 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.910434708128633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3386 % Double Excitation Contribution : 82.6614 % ||T1||/||T2|| : 0.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.403806 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209749 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.666078 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.532500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.083279 Printed all double excitations greater than 0.181837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.476515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138382335 8.5399727528 2 0.3361891727 9.1481727447 3 0.3984271116 10.8417532141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.934579992892438 @@ 3 2 -108.912229053772720 @@ 3 3 -108.849991114814230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9463 % Double Excitation Contribution (+/-): 9.6416 % / 84.4122 % ||T1||/||T2|| : 0.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.105534 | | 3 1 | 2 3 | 16 | | -0.050407 | | 7 5 | 1 2 | 46 | | -0.209860 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583219 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.299569 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.667685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.048770 Printed all double excitations greater than 0.193963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6397 % Double Excitation Contribution (+/-): 14.8807 % / 30.4796 % ||T1||/||T2|| : 1.0975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.729266 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.439054 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.217684 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.376494 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.203651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.147837 Printed all double excitations greater than 0.134700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1731 % Double Excitation Contribution (+/-): 9.5684 % / 10.2585 % ||T1||/||T2|| : 2.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.882508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.128767 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.151814 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.301616 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.155974 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.124607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.179079 Printed all double excitations greater than 0.089055 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= 0.398427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317270 8.633354 2 0.339280 9.232288 3 0.400065 10.886332 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= 0.400065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317201 8.631469 2 0.339225 9.230788 3 0.400044 10.885755 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.848374076146953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0912 % Double Excitation Contribution (+/-): 9.5130 % / 84.3958 % ||T1||/||T2|| : 0.2547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.106524 | | 3 1 | 2 3 | 16 | | -0.050642 | | 7 5 | 1 2 | 46 | | -0.212633 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.581974 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.297518 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.668603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049361 Printed all double excitations greater than 0.193813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9723 % Double Excitation Contribution (+/-): 14.0039 % / 29.0238 % ||T1||/||T2|| : 1.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.744623 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.427617 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.221897 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.365071 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.188278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.150960 Printed all double excitations greater than 0.131191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6475 % Double Excitation Contribution (+/-): 10.0993 % / 10.2532 % ||T1||/||T2|| : 1.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.879675 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.139192 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.139809 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.310016 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.168272 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.110729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.178491 Printed all double excitations greater than 0.090227 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= 0.339225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319721 8.700061 2 0.341428 9.290719 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= 0.341428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319634 8.697677 2 0.341361 9.288915 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.907056880454661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2029 % Double Excitation Contribution (+/-): 9.4255 % / 84.3716 % ||T1||/||T2|| : 0.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.107215 | | 3 1 | 2 3 | 16 | | -0.050819 | | 7 5 | 1 2 | 46 | | -0.214782 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.581050 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.296115 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.669168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049811 Printed all double excitations greater than 0.193698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6921 % Double Excitation Contribution (+/-): 13.3446 % / 27.9633 % ||T1||/||T2|| : 1.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.755744 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.418840 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.225008 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.356249 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.176658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.153222 Printed all double excitations greater than 0.128542 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320506 8.721405 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320471 8.720461 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.927947160806809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2079 % Double Excitation Contribution (+/-): 9.4241 % / 84.3680 % ||T1||/||T2|| : 0.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.107482 | | 3 1 | 2 3 | 16 | | -0.050858 | | 7 5 | 1 2 | 46 | | -0.214734 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.580997 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.296092 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.669165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.049831 Printed all double excitations greater than 0.193693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.534169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409882457 9.2787621648 2 0.4011276727 10.9152392195 3 0.4169172114 11.3448944231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.907429980738755 @@ 4 2 -108.847290553725415 @@ 4 3 -108.831501015041525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009672 | | 3 2 | 5 1 | 14 | | -0.009673 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491220 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491208 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491227 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.002736 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1169 % Double Excitation Contribution : 99.8831 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.019820 | | 2 3 | 2 1 | 18 | | -0.009492 | | 3 2 | 1 1 | 10 | | 0.019820 | | 3 2 | 2 1 | 11 | | -0.009492 | | 4 1 | 1 3 | 7 | | 0.008380 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.279798 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.273424 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.603035 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.273426 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.603034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.006838 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9637 % Double Excitation Contribution : 98.0363 % ||T1||/||T2|| : 0.1415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.090429 | | 2 3 | 2 1 | 18 | | -0.037153 | | 3 2 | 1 1 | 10 | | 0.090430 | | 3 2 | 2 1 | 11 | | -0.037153 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.294310 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.621702 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.621698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.028026 Printed all double excitations greater than 0.198027 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344450 9.372953 2 0.405997 11.047733 3 0.420618 11.445588 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344344 9.370083 2 0.405852 11.043785 3 0.420506 11.442564 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344347 9.370169 2 0.405856 11.043903 3 0.420510 11.442655 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.827908374416012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009688 | | 3 2 | 5 1 | 14 | | -0.009688 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491195 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491178 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491197 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.002740 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1125 % Double Excitation Contribution : 99.8875 % ||T1||/||T2|| : 0.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.019573 | | 2 3 | 2 1 | 18 | | -0.009164 | | 3 2 | 1 1 | 10 | | 0.019573 | | 3 2 | 2 1 | 11 | | -0.009164 | | 4 1 | 1 3 | 7 | | 0.007847 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.260237 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.284308 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.602576 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.284307 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.602576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.006707 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1054 % Double Excitation Contribution : 97.8946 % ||T1||/||T2|| : 0.1467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.093867 | | 2 3 | 2 1 | 18 | | -0.038035 | | 3 2 | 1 1 | 10 | | 0.093867 | | 3 2 | 2 1 | 11 | | -0.038035 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.289807 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.617885 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.617884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.029020 Printed all double excitations greater than 0.197883 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= 0.405856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344762 9.381452 2 0.406428 11.059459 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= 0.406428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344746 9.381013 2 0.406406 11.058858 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.842012661174778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009685 | | 3 2 | 5 1 | 14 | | -0.009685 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491191 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491176 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491194 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.002739 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution : 99.8869 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.019656 | | 2 3 | 2 1 | 18 | | -0.009179 | | 3 2 | 1 1 | 10 | | 0.019656 | | 3 2 | 2 1 | 11 | | -0.009179 | | 4 1 | 1 3 | 7 | | 0.007812 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.258487 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.284774 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.602736 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.284773 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.602736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.006726 Printed all double excitations greater than 0.199887 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346447 9.427304 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346401 9.426047 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.902017362641928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009694 | | 3 2 | 5 1 | 14 | | -0.009694 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491175 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491163 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491178 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002742 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.511430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2732606175 7.4357996529 2 0.3255388646 8.8583631212 3 0.4233825066 11.5208240556 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.975157608914230 @@ 4 2 -108.922879361792994 @@ 4 3 -108.825035719812078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2220 % Double Excitation Contribution (+/-): 0.0643 % / 99.7137 % ||T1||/||T2|| : 0.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.030400 | | 2 3 | 5 1 | 21 | | -0.009518 | | 3 2 | 1 1 | 10 | | -0.030400 | | 3 2 | 5 1 | 14 | | -0.009518 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487129 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488372 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487129 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.009422 Printed all double excitations greater than 0.199778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6503 % Double Excitation Contribution (+/-): 0.1920 % / 99.1578 % ||T1||/||T2|| : 0.0809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.054239 | | 3 2 | 1 1 | 10 | | 0.054239 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.469735 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.497160 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469735 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.497160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.016128 Printed all double excitations greater than 0.199349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5155 % Double Excitation Contribution (+/-): 4.1088 % / 93.3757 % ||T1||/||T2|| : 0.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.100504 | | 2 3 | 2 1 | 18 | | -0.046696 | | 3 2 | 1 1 | 10 | | -0.100504 | | 3 2 | 2 1 | 11 | | 0.046696 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.702492 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.352128 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.244581 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.352128 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.244581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.031721 Printed all double excitations greater than 0.197468 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276052 7.511756 2 0.328817 8.947567 3 0.427262 11.626383 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275932 7.508497 2 0.328678 8.943776 3 0.427098 11.621917 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275937 7.508635 2 0.328684 8.943936 3 0.427104 11.622096 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.821314061020942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2223 % Double Excitation Contribution (+/-): 0.0643 % / 99.7134 % ||T1||/||T2|| : 0.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.030426 | | 2 3 | 5 1 | 21 | | -0.009525 | | 3 2 | 1 1 | 10 | | -0.030426 | | 3 2 | 5 1 | 14 | | -0.009525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487224 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488237 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487224 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.009431 Printed all double excitations greater than 0.199778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6588 % Double Excitation Contribution (+/-): 0.1885 % / 99.1527 % ||T1||/||T2|| : 0.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.054582 | | 3 2 | 1 1 | 10 | | 0.054582 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.471372 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.496135 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.471372 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.496135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.016233 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7586 % Double Excitation Contribution (+/-): 4.2778 % / 92.9636 % ||T1||/||T2|| : 0.1684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.105604 | | 2 3 | 2 1 | 18 | | -0.048232 | | 3 2 | 1 1 | 10 | | -0.105604 | | 3 2 | 2 1 | 11 | | 0.048232 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.688265 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.355244 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.255197 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.355244 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.255197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.033218 Printed all double excitations greater than 0.197222 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= 0.328684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278869 7.588402 2 0.332087 9.036539 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= 0.332087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278770 7.585722 2 0.331973 9.033458 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= 0.331973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278773 7.585812 2 0.331977 9.033559 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.916441018165614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2231 % Double Excitation Contribution (+/-): 0.0642 % / 99.7127 % ||T1||/||T2|| : 0.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.030478 | | 2 3 | 5 1 | 21 | | -0.009535 | | 3 2 | 1 1 | 10 | | -0.030478 | | 3 2 | 5 1 | 14 | | -0.009535 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487365 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488055 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487365 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.009446 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6682 % Double Excitation Contribution (+/-): 0.1852 % / 99.1466 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.054959 | | 3 2 | 1 1 | 10 | | 0.054959 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.473038 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.495044 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.473038 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.495044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.016349 Printed all double excitations greater than 0.199331 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280283 7.626892 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280241 7.625742 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.968177342582180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2235 % Double Excitation Contribution (+/-): 0.0642 % / 99.7123 % ||T1||/||T2|| : 0.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.030501 | | 2 3 | 5 1 | 21 | | -0.009547 | | 3 2 | 1 1 | 10 | | -0.030501 | | 3 2 | 5 1 | 14 | | -0.009547 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487424 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.487978 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487424 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.487978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.009454 Printed all double excitations greater than 0.199776 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.598137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844092057 5.0180297479 2 0.2673344981 7.2745417396 3 0.5359984393 14.5852594690 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.064009020748912 @@ 5 2 -108.981083728366997 @@ 5 3 -108.712419787094348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9863 % Double Excitation Contribution : 4.0137 % ||T1||/||T2|| : 4.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.689557 | | 7 3 | 1 1 | 51 | | -0.689557 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051670 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.066780 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.051670 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.066780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5152 % Double Excitation Contribution : 3.4848 % ||T1||/||T2|| : 5.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.351462 | | 5 1 | 2 3 | 30 | | 0.200493 | | 6 2 | 1 1 | 43 | | 0.626524 | | 7 3 | 1 1 | 51 | | 0.626524 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.038958 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.038958 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060486 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9868 % Double Excitation Contribution : 8.0132 % ||T1||/||T2|| : 3.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.876020 | | 6 2 | 1 1 | 43 | | 0.208805 | | 7 3 | 1 1 | 51 | | 0.208805 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.072660 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073671 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.088378 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.088378 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.073798 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.073798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191820 Printed all double excitations greater than 0.056615 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= 0.535998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186853 5.084531 2 0.274578 7.471651 3 0.538573 14.655315 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= 0.538573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186758 5.081946 2 0.274297 7.464012 3 0.538468 14.652468 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= 0.538468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186762 5.082048 2 0.274308 7.464294 3 0.538472 14.652572 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.709946104762309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9673 % Double Excitation Contribution : 4.0327 % ||T1||/||T2|| : 4.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.689424 | | 7 3 | 1 1 | 51 | | -0.689424 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051420 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.066560 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.051420 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.066560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4692 % Double Excitation Contribution : 3.5308 % ||T1||/||T2|| : 5.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.364363 | | 5 1 | 2 3 | 30 | | 0.203902 | | 6 2 | 1 1 | 43 | | 0.622085 | | 7 3 | 1 1 | 51 | | 0.622085 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.039406 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.039406 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060330 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0209 % Double Excitation Contribution : 7.9791 % ||T1||/||T2|| : 3.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.872298 | | 6 2 | 1 1 | 43 | | 0.214679 | | 7 3 | 1 1 | 51 | | 0.214679 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.072137 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073441 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.088205 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.088205 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.073746 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.073746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056495 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= 0.274308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195043 5.307379 2 0.296466 8.067259 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= 0.296466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194453 5.291329 2 0.295008 8.027584 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= 0.295008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194490 5.292351 2 0.295106 8.030255 Converged root to diff. -0.000098 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.953311776262666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.688994 | | 7 3 | 1 1 | 51 | | -0.688994 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.042117 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.042117 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050527 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.065770 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.050527 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.065770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3152 % Double Excitation Contribution : 3.6848 % ||T1||/||T2|| : 5.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.405587 | | 5 1 | 2 3 | 30 | | 0.214176 | | 6 2 | 1 1 | 43 | | 0.606799 | | 7 3 | 1 1 | 51 | | 0.606799 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.040811 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.040811 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059556 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038392 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197039 5.361700 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196981 5.360114 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.051437658026927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8904 % Double Excitation Contribution : 4.1096 % ||T1||/||T2|| : 4.8304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.688857 | | 7 3 | 1 1 | 51 | | -0.688857 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043252 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043252 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050198 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.065471 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.050198 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.065471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040544 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.397580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0815861144 2.2200711059 2 0.1316096971 3.5812820341 3 0.3908107979 10.6345027751 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.166832112011591 @@ 5 2 -109.116808529321105 @@ 5 3 -108.857607428538486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3572 % Double Excitation Contribution (+/-): 0.1567 % / 0.4862 % ||T1||/||T2|| : 12.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695334 | | 7 3 | 1 1 | 51 | | 0.695334 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005463 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004964 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006806 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005007 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004964 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005574 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006806 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005007 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005463 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008875 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003804 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003964 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004671 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004349 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003625 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003653 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010801 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003827 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004724 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004996 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003804 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003964 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003625 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003827 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003653 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004724 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004996 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004026 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005322 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008875 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009560 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004396 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003435 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007654 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010801 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004671 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004349 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004142 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004142 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004124 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012354 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004436 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003816 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004161 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012354 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004161 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005388 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004654 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004677 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003592 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003787 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003418 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003261 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007657 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003763 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004353 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005388 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003655 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006496 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005041 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005020 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003279 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004179 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015892 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004352 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003341 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012764 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003405 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003279 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008274 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004179 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004348 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004048 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012764 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012354 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004161 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004124 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012354 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004436 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003816 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004161 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004654 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004677 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003592 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003787 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003418 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003261 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007657 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005388 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003763 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004353 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005388 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003279 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012764 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006496 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005041 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005020 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003279 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008274 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012764 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003405 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004179 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004179 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015892 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004352 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003341 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004348 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004048 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005322 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007654 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009560 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004396 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004026 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3333 % Double Excitation Contribution (+/-): 0.1036 % / 0.5631 % ||T1||/||T2|| : 12.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.698597 | | 7 3 | 1 1 | 51 | | 0.698597 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005072 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004619 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005243 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006871 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004740 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004619 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005243 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006871 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004740 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005072 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011048 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011284 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004103 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004503 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003699 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012966 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005266 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004527 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003992 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003599 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009630 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003645 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004353 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005265 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003823 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004682 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004047 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003699 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003599 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003645 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004353 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005265 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004682 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006112 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011048 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012966 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005266 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003823 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004047 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004012 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011284 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004103 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009630 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004527 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003992 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003720 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003720 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003978 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012377 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004439 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003792 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004200 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003893 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003669 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003986 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007216 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003931 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004101 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004707 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006098 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003865 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004656 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003301 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004037 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004166 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005698 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004575 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015857 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004272 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003594 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012543 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003398 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003511 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004186 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004126 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003992 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012377 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004439 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003792 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004200 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003893 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003669 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003986 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007216 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003931 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004101 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004707 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003511 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004186 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006098 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005698 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003865 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004656 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003301 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004037 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012543 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003398 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004166 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004575 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015857 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004272 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003594 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004126 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003992 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005706 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006694 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007502 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005427 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007408 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003592 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005706 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006694 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006112 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007502 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004012 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003592 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005427 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4527 % Double Excitation Contribution (+/-): 0.2277 % / 1.3196 % ||T1||/||T2|| : 7.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.929901 | | 5 1 | 2 3 | 30 | | -0.307813 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039454 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039454 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028327 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024878 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= 0.390811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081639 2.221503 2 0.131756 3.585262 3 0.390875 10.636258 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.857542932721799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3571 % Double Excitation Contribution (+/-): 0.1567 % / 0.4862 % ||T1||/||T2|| : 12.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695333 | | 7 3 | 1 1 | 51 | | 0.695333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005463 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004964 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006805 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005008 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004964 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005574 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006805 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005008 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005463 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008875 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003806 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003964 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004671 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004349 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003625 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003653 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010801 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003827 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004724 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004996 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003806 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003964 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003625 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003827 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003653 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004724 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004996 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004026 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005323 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008875 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009560 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004396 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003435 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007654 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010801 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004671 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004349 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004142 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004142 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004124 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012354 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004436 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003816 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004161 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012354 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004161 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005388 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004655 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004677 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003592 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003787 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003418 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003261 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007658 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003763 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004353 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005388 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003655 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006496 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005042 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005019 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003279 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004179 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015893 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004352 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003341 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012764 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003405 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003279 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008274 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004179 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004348 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012764 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012354 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004161 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004124 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012354 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004436 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003816 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004161 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004655 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004677 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003592 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003787 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003418 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003261 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007658 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005388 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003763 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004353 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005388 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003279 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012764 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006496 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005042 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005019 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003279 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008274 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012764 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003405 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004179 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004179 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015893 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004352 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003341 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004348 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005323 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007654 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009560 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004396 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004026 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3333 % Double Excitation Contribution (+/-): 0.1036 % / 0.5631 % ||T1||/||T2|| : 12.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.698593 | | 7 3 | 1 1 | 51 | | 0.698593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005072 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004623 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005246 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006872 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004743 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004623 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005246 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006872 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004743 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005072 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011072 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011300 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004111 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004505 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003700 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012966 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005265 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004523 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003992 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003599 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009621 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003643 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004353 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005264 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003822 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004682 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004046 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004505 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003700 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003599 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003643 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004353 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005264 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004682 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006107 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011072 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012966 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005265 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003822 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004046 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004011 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011300 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004111 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009621 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004523 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003992 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003721 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003721 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003978 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012374 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004439 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003792 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004201 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003893 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003667 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003985 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007216 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003929 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004100 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004706 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006100 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003867 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004657 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003301 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004037 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004166 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005697 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004568 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015849 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004271 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003591 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012540 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003398 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003511 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004185 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004128 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003991 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012374 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004439 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003792 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004201 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003893 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003667 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003985 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007216 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003929 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004100 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004706 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003511 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004185 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006100 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005697 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003867 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004657 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003301 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004037 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012540 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003398 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004166 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004568 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015849 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004271 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003591 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004128 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003991 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005706 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006693 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007497 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005426 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007407 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003590 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005706 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006693 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006107 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007497 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004011 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003590 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005426 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4532 % Double Excitation Contribution (+/-): 0.2275 % / 1.3193 % ||T1||/||T2|| : 7.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.929893 | | 5 1 | 2 3 | 30 | | -0.307837 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039450 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039450 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028326 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024874 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= 0.131756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083579 2.274304 2 0.136506 3.714505 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= 0.136506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083551 2.273547 2 0.136434 3.712550 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.111984511901596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3621 % Double Excitation Contribution (+/-): 0.1560 % / 0.4819 % ||T1||/||T2|| : 12.4804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695121 | | 7 3 | 1 1 | 51 | | 0.695121 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005514 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005009 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005593 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006836 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005030 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005009 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005593 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006836 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005030 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005514 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008734 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003558 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003860 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004655 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004351 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003614 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003544 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010685 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003799 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004685 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004955 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003558 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003860 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003614 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003799 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003544 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004685 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004955 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003992 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005445 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008734 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009442 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004358 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003421 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007737 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010685 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004655 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004351 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004176 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004176 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004092 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004423 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003807 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004155 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012312 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004155 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005381 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004658 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004643 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003551 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003777 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003425 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003257 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007651 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003744 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004304 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005381 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003687 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006507 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005036 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005018 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003277 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004176 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015687 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004313 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003216 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012726 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003403 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003277 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008248 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004176 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004349 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012726 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012312 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004155 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004092 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012312 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004423 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003807 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004155 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004658 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004643 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003551 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003777 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003425 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003257 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007651 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005381 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003744 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004304 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005381 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003277 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012726 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003687 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006507 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005036 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005018 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003277 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008248 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012726 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003403 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004176 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004176 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015687 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004313 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003216 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004349 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005445 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007737 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009442 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004358 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003992 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3313 % Double Excitation Contribution (+/-): 0.1020 % / 0.5667 % ||T1||/||T2|| : 12.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.698402 | | 7 3 | 1 1 | 51 | | 0.698402 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005127 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004714 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005300 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006919 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004780 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004714 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005300 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006919 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004780 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005127 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011813 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011796 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004348 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004235 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003577 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012923 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005240 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004498 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003995 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003591 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009496 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003618 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005229 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003799 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004654 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004028 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004235 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003577 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003591 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003618 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005229 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004654 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005857 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011813 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012923 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005240 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003799 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004028 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003918 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011796 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004348 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009496 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004498 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003995 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003753 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003753 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003961 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012339 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004434 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003793 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004198 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003880 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003629 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003982 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007218 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003929 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004076 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004696 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006152 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003891 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004676 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003302 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004032 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004165 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005713 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004209 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015733 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004251 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003390 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012501 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003404 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003517 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004183 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004132 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003992 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003961 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012339 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004434 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003793 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003880 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003629 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003982 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007218 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003929 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004076 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004696 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003517 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004183 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006152 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005713 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003891 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004676 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003302 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004032 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012501 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003404 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004165 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004209 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015733 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004251 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003390 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004132 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003992 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005696 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006680 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007435 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004833 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005414 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007390 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003557 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005696 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006680 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005857 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007435 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003918 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003557 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004833 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005414 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083888 2.282696 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083886 2.282645 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.164532553462976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3629 % Double Excitation Contribution (+/-): 0.1559 % / 0.4812 % ||T1||/||T2|| : 12.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695087 | | 7 3 | 1 1 | 51 | | 0.695087 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005523 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005014 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005598 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006838 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005034 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005014 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005598 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006838 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005034 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005523 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008711 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003526 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003845 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004651 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004351 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003613 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003528 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010666 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003795 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004677 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004946 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003526 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003845 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003613 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003795 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003528 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004677 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004946 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003984 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005460 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008711 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009416 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004350 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003418 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007750 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010666 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004651 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004351 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004183 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004183 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004086 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012304 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004421 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003806 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004154 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012304 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004154 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005380 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004660 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004636 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003546 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003775 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003427 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003256 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007650 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003740 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004296 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005380 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003689 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006508 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005035 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005017 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003276 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004175 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015655 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004306 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003198 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012719 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003403 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003276 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004175 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004350 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012719 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012304 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004154 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004086 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012304 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004421 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003806 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004154 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004660 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004636 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003546 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003775 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003427 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003256 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007650 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005380 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003740 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004296 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005380 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003276 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012719 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003689 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006508 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005035 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005017 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003276 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012719 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003403 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004175 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004175 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015655 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004306 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003198 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004350 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005460 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007750 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009416 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004350 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003984 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1969928418 5.3604479056 2 0.4251910945 11.5700382349 3 0.5722260203 15.5710620941 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.051425384612486 @@ 6 2 -108.823227131948499 @@ 6 3 -108.676192206110386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7518 % Double Excitation Contribution : 6.2482 % ||T1||/||T2|| : 3.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961421 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069696 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135487 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.079893 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7997 % Double Excitation Contribution : 5.2003 % ||T1||/||T2|| : 4.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.931778 | | 5 2 | 2 1 | 26 | | -0.238373 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.047075 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.105055 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046460 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9418 % Double Excitation Contribution : 66.0582 % ||T1||/||T2|| : 0.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.127540 | | 6 1 | 1 2 | 9 | | -0.541837 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603181 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.230373 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.424694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.116519 Printed all double excitations greater than 0.162552 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= 0.572226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198580 5.403628 2 0.427207 11.624882 3 0.575736 15.666575 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= 0.575736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198507 5.401654 2 0.427114 11.622359 3 0.575576 15.662218 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= 0.575576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198510 5.401741 2 0.427118 11.622471 3 0.575584 15.662440 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.672834145250448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7448 % Double Excitation Contribution : 6.2552 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961327 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069412 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135876 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080171 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8461 % Double Excitation Contribution : 5.1539 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.931719 | | 5 2 | 2 1 | 26 | | -0.239302 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046868 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.103543 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045980 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5340 % Double Excitation Contribution : 65.4660 % ||T1||/||T2|| : 0.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.125449 | | 6 1 | 1 2 | 9 | | -0.547102 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599736 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.227434 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.423898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.117531 Printed all double excitations greater than 0.161822 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= 0.427118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201311 5.477952 2 0.430704 11.720052 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= 0.430704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201253 5.476365 2 0.430628 11.717989 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.817790040087758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7440 % Double Excitation Contribution : 6.2560 % ||T1||/||T2|| : 3.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961219 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068847 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.136389 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080508 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9295 % Double Excitation Contribution : 5.0705 % ||T1||/||T2|| : 4.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.931613 | | 5 2 | 2 1 | 26 | | -0.240989 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046474 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.100816 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045101 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045036 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204690 5.569899 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204647 5.568728 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.043771244825663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7629 % Double Excitation Contribution : 6.2371 % ||T1||/||T2|| : 3.8773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961187 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068090 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.136661 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080647 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049948 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.646964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555957371 4.2339753846 2 0.3821573019 10.3990291717 3 0.5541034664 15.0779223155 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.092822489306087 @@ 6 2 -108.866260924499244 @@ 6 3 -108.694314760068011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.2362 % / 1.1401 % ||T1||/||T2|| : 8.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983894 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023713 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024421 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.025718 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048890 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024910 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.023744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1323 % / 0.9807 % ||T1||/||T2|| : 9.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.940787 | | 5 2 | 2 1 | 26 | | -0.271815 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022147 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.037817 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021943 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5189 % Double Excitation Contribution (+/-): 13.1754 % / 71.3057 % ||T1||/||T2|| : 0.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.125821 | | 6 1 | 1 2 | 9 | | 0.354776 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.558237 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.343651 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.580261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.078788 Printed all double excitations greater than 0.183827 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= 0.554103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157539 4.286848 2 0.384374 10.459350 3 0.559254 15.218063 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= 0.559254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157445 4.284296 2 0.384267 10.456426 3 0.558984 15.210738 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= 0.558984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157450 4.284429 2 0.384272 10.456579 3 0.558998 15.211105 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.689420400240536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6242 % Double Excitation Contribution (+/-): 0.2346 % / 1.1412 % ||T1||/||T2|| : 8.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983786 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023528 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024391 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026235 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048995 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8978 % Double Excitation Contribution (+/-): 0.1319 % / 0.9703 % ||T1||/||T2|| : 9.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.940355 | | 5 2 | 2 1 | 26 | | -0.273064 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021977 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.037173 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021676 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8914 % Double Excitation Contribution (+/-): 12.6837 % / 70.4249 % ||T1||/||T2|| : 0.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.126813 | | 6 1 | 1 2 | 9 | | 0.373493 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.549501 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.337111 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.582045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.082198 Printed all double excitations greater than 0.182328 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= 0.384272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160460 4.366349 2 0.387768 10.551705 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= 0.387768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160411 4.365016 2 0.387710 10.550126 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.860708235000800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6268 % Double Excitation Contribution (+/-): 0.2316 % / 1.1416 % ||T1||/||T2|| : 8.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983627 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024333 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026989 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049097 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9146 % Double Excitation Contribution (+/-): 0.1312 % / 0.9542 % ||T1||/||T2|| : 9.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.939675 | | 5 2 | 2 1 | 26 | | -0.274983 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021702 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.036178 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021267 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020836 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163466 4.448146 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163434 4.447265 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.084984230893951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.2280 % / 1.1384 % ||T1||/||T2|| : 8.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983483 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024258 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027629 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049058 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1969928418 5.3604479056 2 0.4251910945 11.5700382349 3 0.5722260203 15.5710620941 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.051425384612486 @@ 7 2 -108.823227131948499 @@ 7 3 -108.676192206110386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7518 % Double Excitation Contribution : 6.2482 % ||T1||/||T2|| : 3.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961421 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069696 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.079893 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135487 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7997 % Double Excitation Contribution : 5.2003 % ||T1||/||T2|| : 4.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.931778 | | 5 3 | 2 1 | 29 | | -0.238373 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.047075 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.105055 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046460 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.052236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9418 % Double Excitation Contribution : 66.0582 % ||T1||/||T2|| : 0.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.127540 | | 7 1 | 1 2 | 9 | | -0.541837 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.230373 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603181 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.424694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.116519 Printed all double excitations greater than 0.162552 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= 0.572226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198580 5.403628 2 0.427207 11.624882 3 0.575736 15.666575 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= 0.575736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198507 5.401654 2 0.427114 11.622359 3 0.575576 15.662218 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= 0.575576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198510 5.401741 2 0.427118 11.622471 3 0.575584 15.662440 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.672834145250448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7448 % Double Excitation Contribution : 6.2552 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961327 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069412 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080171 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135876 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8461 % Double Excitation Contribution : 5.1539 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.931719 | | 5 3 | 2 1 | 29 | | -0.239302 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046868 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.103543 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045980 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5340 % Double Excitation Contribution : 65.4660 % ||T1||/||T2|| : 0.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.125449 | | 7 1 | 1 2 | 9 | | -0.547102 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.227434 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599736 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.423898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.117531 Printed all double excitations greater than 0.161822 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= 0.427118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201311 5.477952 2 0.430704 11.720052 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= 0.430704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201253 5.476365 2 0.430628 11.717989 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.817790040087758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7440 % Double Excitation Contribution : 6.2560 % ||T1||/||T2|| : 3.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961219 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068847 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080508 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.136389 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9295 % Double Excitation Contribution : 5.0705 % ||T1||/||T2|| : 4.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.931613 | | 5 3 | 2 1 | 29 | | -0.240989 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046474 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.100816 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045101 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.051891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045036 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204690 5.569899 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204647 5.568728 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.043771244825678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7629 % Double Excitation Contribution : 6.2371 % ||T1||/||T2|| : 3.8773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961187 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068090 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080647 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.136661 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049948 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.646964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555957371 4.2339753846 2 0.3821573019 10.3990291717 3 0.5541034664 15.0779223155 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.092822489306087 @@ 7 2 -108.866260924499244 @@ 7 3 -108.694314760068011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.2362 % / 1.1401 % ||T1||/||T2|| : 8.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983894 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023713 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024421 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048890 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.025718 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024910 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.023744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.1323 % / 0.9807 % ||T1||/||T2|| : 9.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.940787 | | 5 3 | 2 1 | 29 | | -0.271815 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022147 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.037817 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021943 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5189 % Double Excitation Contribution (+/-): 13.1754 % / 71.3057 % ||T1||/||T2|| : 0.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.125821 | | 7 1 | 1 2 | 9 | | 0.354776 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.343651 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.558237 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.580261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.078788 Printed all double excitations greater than 0.183827 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= 0.554103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157539 4.286848 2 0.384374 10.459350 3 0.559254 15.218063 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= 0.559254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157445 4.284296 2 0.384267 10.456426 3 0.558984 15.210738 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= 0.558984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157450 4.284429 2 0.384272 10.456579 3 0.558998 15.211105 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.689420400240536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6242 % Double Excitation Contribution (+/-): 0.2346 % / 1.1412 % ||T1||/||T2|| : 8.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983786 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023528 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024391 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048995 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026235 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8978 % Double Excitation Contribution (+/-): 0.1319 % / 0.9703 % ||T1||/||T2|| : 9.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.940355 | | 5 3 | 2 1 | 29 | | -0.273064 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021977 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.037173 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021676 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8914 % Double Excitation Contribution (+/-): 12.6837 % / 70.4249 % ||T1||/||T2|| : 0.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.126813 | | 7 1 | 1 2 | 9 | | 0.373493 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.337111 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.549501 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.582045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.082198 Printed all double excitations greater than 0.182328 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= 0.384272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160460 4.366349 2 0.387768 10.551705 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= 0.387768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160411 4.365016 2 0.387710 10.550126 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.860708235000800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6268 % Double Excitation Contribution (+/-): 0.2316 % / 1.1416 % ||T1||/||T2|| : 8.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983627 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024333 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049097 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026989 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9146 % Double Excitation Contribution (+/-): 0.1312 % / 0.9542 % ||T1||/||T2|| : 9.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.939675 | | 5 3 | 2 1 | 29 | | -0.274983 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021702 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.036178 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021267 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020836 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163466 4.448146 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163434 4.447265 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.084984230893951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.2280 % / 1.1384 % ||T1||/||T2|| : 8.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983483 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024258 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049058 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027629 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.834786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512647685 4.1161237324 2 0.1722299376 4.6866150049 3 0.7752339908 21.0951899765 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.097153457964879 @@ 8 2 -109.076188288824795 @@ 8 3 -108.473184235633070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5944 % Double Excitation Contribution : 2.4056 % ||T1||/||T2|| : 6.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.694835 | | 7 2 | 1 1 | 10 | | 0.694835 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008784 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008784 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011654 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008296 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011654 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008296 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013139 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013021 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021600 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010780 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009370 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.006210 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008810 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.006210 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008810 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018680 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016820 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006382 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009370 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014588 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014320 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013021 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018680 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016820 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006382 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009370 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021600 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010780 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009370 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014588 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013139 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014320 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006502 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006502 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023929 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008154 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023929 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008154 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008221 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007217 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007685 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006729 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006314 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006523 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014142 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009703 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009703 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011057 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011057 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006790 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.006460 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008302 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025079 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006790 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006460 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008302 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008050 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008249 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025079 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023929 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008154 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023929 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008154 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009703 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008221 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007217 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007685 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006729 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006314 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006523 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014142 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009703 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006790 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006790 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.006460 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011057 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006460 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011057 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025079 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025079 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008302 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008302 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008050 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008249 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013021 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006875 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009370 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010458 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006220 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017626 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006438 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008941 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013615 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008201 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014588 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007058 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018807 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006308 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012916 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009370 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007205 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007806 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006875 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013021 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009370 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012916 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009370 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008941 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007058 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018807 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006308 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017626 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013615 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008201 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014588 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006438 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007205 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010458 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006220 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0897 % Double Excitation Contribution : 3.9103 % ||T1||/||T2|| : 4.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690244 | | 7 2 | 1 1 | 10 | | 0.690244 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052805 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067726 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052805 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1959 % Double Excitation Contribution : 98.8041 % ||T1||/||T2|| : 0.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.042739 | | 6 3 | 2 1 | 19 | | -0.036120 | | 7 2 | 1 1 | 10 | | 0.042740 | | 7 2 | 2 1 | 11 | | -0.036122 | | 8 1 | 1 3 | 7 | | 0.071485 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.671077 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.671053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.021872 Printed all double excitations greater than 0.198800 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155088 4.220150 2 0.175837 4.784765 3 0.782076 21.281383 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154674 4.208892 2 0.175445 4.774105 3 0.781328 21.261003 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154717 4.210070 2 0.175486 4.775223 3 0.781410 21.263247 Converged root to diff. -0.000082 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.467008236540678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5646 % Double Excitation Contribution : 2.4354 % ||T1||/||T2|| : 6.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.694644 | | 7 2 | 1 1 | 10 | | 0.694644 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008825 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008825 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011712 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008342 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011712 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008342 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013190 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013028 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022456 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011350 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009339 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.006342 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008899 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.006342 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008899 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019372 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017328 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006601 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009339 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014593 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014404 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013028 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019372 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017328 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006601 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009339 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022456 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011350 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009339 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014593 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013190 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014404 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006529 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006529 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023940 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008158 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023940 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008158 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008229 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007219 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007649 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006726 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006328 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006530 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014157 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009720 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009720 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011112 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011112 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006796 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.006457 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008308 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025089 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006796 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006457 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008308 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008059 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008259 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025089 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023940 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008158 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023940 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008158 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009720 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008229 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007219 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007649 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006726 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006328 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006530 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014157 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009720 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006796 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006796 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.006457 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011112 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006457 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011112 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025089 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025089 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008308 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008308 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008059 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008259 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013028 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007454 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009339 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010438 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017638 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006426 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008940 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013245 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008052 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014593 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007056 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018851 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006296 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.013432 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009339 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007189 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007815 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007454 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013028 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009339 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.013432 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009339 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008940 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007056 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018851 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006296 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017638 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013245 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008052 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014593 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006426 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007189 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010438 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.006242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0618 % Double Excitation Contribution : 3.9382 % ||T1||/||T2|| : 4.9389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690063 | | 7 2 | 1 1 | 10 | | 0.690063 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052530 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067504 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052530 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3373 % Double Excitation Contribution : 98.6627 % ||T1||/||T2|| : 0.1164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.040269 | | 6 3 | 2 1 | 19 | | -0.046678 | | 7 2 | 1 1 | 10 | | 0.040270 | | 7 2 | 2 1 | 11 | | -0.046683 | | 8 1 | 1 3 | 7 | | 0.071956 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.667976 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.667940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.023129 Printed all double excitations greater than 0.198658 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= 0.175486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177444 4.828509 2 0.197488 5.373921 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= 0.197488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176917 4.814155 2 0.196967 5.359747 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= 0.196967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176929 4.814484 2 0.196979 5.360072 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.051439197508031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3608 % Double Excitation Contribution : 2.6392 % ||T1||/||T2|| : 6.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.693311 | | 7 2 | 1 1 | 10 | | 0.693311 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009146 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009146 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012128 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008672 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012128 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008672 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013438 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013029 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027531 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014686 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006618 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009175 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007224 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009476 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007224 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009476 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023428 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020276 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007904 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009175 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014577 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014870 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013029 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023428 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020276 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007904 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009175 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027531 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014686 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006618 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009175 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014577 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013438 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014870 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006748 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006748 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023947 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008172 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023947 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008172 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008276 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007181 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007381 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006668 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006569 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014224 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009791 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009791 | | 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006528 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011408 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011408 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006826 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008331 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025089 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006826 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008331 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008107 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008312 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025089 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023947 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008172 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023947 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008172 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009791 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008276 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007181 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007381 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006668 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006569 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014224 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009791 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006826 | | 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006528 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006826 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011408 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011408 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025089 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025089 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008331 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008331 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008107 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008312 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013029 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011520 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010928 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009175 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010260 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017556 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008894 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007417 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010718 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006990 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014577 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007026 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018987 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016518 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009175 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007067 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007864 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011520 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010928 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013029 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009175 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007417 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016518 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009175 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008894 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007026 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018987 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017556 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010718 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006990 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014577 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007067 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010260 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8905 % Double Excitation Contribution : 4.1095 % ||T1||/||T2|| : 4.8305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.688858 | | 7 2 | 1 1 | 10 | | 0.688858 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.050210 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.065482 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.050210 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.065482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040544 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177410 4.827577 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177399 4.827281 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.071018922238494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3566 % Double Excitation Contribution : 2.6434 % ||T1||/||T2|| : 6.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.693282 | | 7 2 | 1 1 | 10 | | 0.693282 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009152 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009152 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012137 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008679 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012137 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008679 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013439 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013028 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027624 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014754 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006648 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009172 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007244 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009489 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007244 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009489 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023504 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020335 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007931 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009172 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014576 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014874 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013028 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023504 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020335 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007931 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009172 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027624 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014754 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006648 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009172 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014576 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013439 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014874 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006753 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006753 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023945 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008171 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023945 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008171 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008277 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007179 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007377 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006665 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006570 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014224 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009792 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009792 | | 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006537 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011411 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011411 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006826 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008331 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025088 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006826 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008331 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008109 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008312 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025088 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023945 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008171 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023945 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008171 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009792 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008277 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007179 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007377 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006665 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006570 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014224 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009792 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006826 | | 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006537 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006826 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011411 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011411 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025088 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025088 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008331 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008331 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008109 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008312 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013028 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011631 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011001 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009172 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010255 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017549 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008891 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007511 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010668 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006967 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014576 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007025 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018983 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016583 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009172 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007065 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007865 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011631 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011001 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013028 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009172 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007511 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016583 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009172 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008891 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007025 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018983 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017549 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010668 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006967 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014576 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007065 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010255 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.006503 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.744205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215770304 3.3082792861 2 0.1510364133 4.1099098707 3 0.6255455132 17.0219593012 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.126841196012506 @@ 8 2 -109.097381813186189 @@ 8 3 -108.622872713212985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.1070 % / 0.5530 % ||T1||/||T2|| : 12.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698978 | | 7 2 | 1 1 | 10 | | 0.698978 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004967 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004967 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006769 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004659 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006769 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004659 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007339 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005883 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005014 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004417 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005114 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004417 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005114 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013278 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007385 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003855 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006616 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013278 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004200 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007385 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005883 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005014 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007339 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003855 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003658 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003658 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012418 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004201 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004000 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004443 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003785 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004046 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003905 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003737 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003984 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003262 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007203 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004713 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003912 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004128 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005973 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005644 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005331 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.016006 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004292 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003816 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004610 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003497 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004185 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003278 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003995 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005441 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003382 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003297 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004042 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004114 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003981 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012592 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004000 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004443 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003785 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012418 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004201 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004713 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004046 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003905 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003737 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003984 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003262 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007203 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003912 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004128 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003297 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005973 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003816 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004610 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003497 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003278 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005644 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004042 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004185 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005441 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003382 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012592 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005331 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.016006 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004292 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003995 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004114 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003981 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005715 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006705 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003641 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003705 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004864 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004407 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005321 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005494 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004560 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004159 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005084 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003945 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007427 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003611 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009299 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004085 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003687 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003983 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006616 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003641 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004200 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003705 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005715 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006705 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004864 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004159 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004085 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004560 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003611 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009299 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005494 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005084 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003945 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007427 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003687 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004407 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005321 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8411 % Double Excitation Contribution (+/-): 0.1259 % / 1.0330 % ||T1||/||T2|| : 9.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698726 | | 7 2 | 1 1 | 10 | | -0.698726 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027518 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034360 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027518 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8048 % Double Excitation Contribution (+/-): 0.6494 % / 97.5457 % ||T1||/||T2|| : 0.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.045705 | | 8 1 | 1 3 | 7 | | -0.119600 | | 8 1 | 3 3 | 9 | | -0.027226 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683237 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.026869 Printed all double excitations greater than 0.198187 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.625546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125692 3.420265 2 0.155513 4.231717 3 0.631307 17.178730 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125519 3.415545 2 0.155319 4.226441 3 0.631039 17.171432 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125527 3.415766 2 0.155328 4.226678 3 0.631051 17.171761 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.617367607449737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3371 % Double Excitation Contribution (+/-): 0.1056 % / 0.5573 % ||T1||/||T2|| : 12.2412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698825 | | 7 2 | 1 1 | 10 | | 0.698825 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005005 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005005 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006810 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004693 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006810 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004693 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007343 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006245 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005279 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004503 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005170 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004503 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005170 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013563 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007609 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003335 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003886 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006417 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013563 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004123 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007609 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003335 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006245 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005279 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007343 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003886 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003681 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003681 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012403 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004202 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003993 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004441 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003788 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004049 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003901 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003710 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003986 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003257 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007210 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004711 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003919 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004118 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006026 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005667 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005032 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015944 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004285 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003838 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004628 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004185 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003274 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003838 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005437 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003388 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003298 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004040 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004167 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004123 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003985 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012574 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003993 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004441 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003788 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012403 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004202 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004711 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004049 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003901 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003710 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003986 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003257 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007210 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003919 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004118 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003298 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006026 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003838 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004628 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003274 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005667 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004040 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004185 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005437 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003388 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012574 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004167 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005032 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015944 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004285 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003838 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004123 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003985 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005713 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006702 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004051 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003967 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004853 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004389 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005301 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005484 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004543 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003743 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004866 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003853 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007422 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003607 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009275 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004351 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003671 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003988 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006417 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004051 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004123 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003967 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005713 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006702 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004853 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003743 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004351 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004543 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003607 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009275 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005484 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004866 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003853 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007422 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003671 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004389 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005301 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.1246 % / 1.0307 % ||T1||/||T2|| : 9.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698611 | | 7 2 | 1 1 | 10 | | -0.698611 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027071 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034070 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027071 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8482 % Double Excitation Contribution (+/-): 0.6457 % / 97.5061 % ||T1||/||T2|| : 0.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.046636 | | 8 1 | 1 3 | 7 | | -0.120911 | | 8 1 | 3 3 | 9 | | -0.027326 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682904 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.027190 Printed all double excitations greater than 0.198143 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= 0.155328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136131 3.704306 2 0.167172 4.548992 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= 0.167172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135945 3.699252 2 0.166953 4.543032 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= 0.166953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135948 3.699346 2 0.166957 4.543135 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.081461070852470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3315 % Double Excitation Contribution (+/-): 0.1022 % / 0.5663 % ||T1||/||T2|| : 12.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698424 | | 7 2 | 1 1 | 10 | | 0.698424 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005121 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005121 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006913 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004775 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006913 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004775 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007327 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007062 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005866 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004703 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005293 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004703 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005293 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014181 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008092 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003546 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003948 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005884 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014181 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003927 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008092 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003546 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007062 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005866 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007327 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003948 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003749 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003749 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012344 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004199 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003963 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004434 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003793 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004052 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003883 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003633 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003983 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007218 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004697 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003930 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004079 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006145 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005712 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004248 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015748 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004254 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003887 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004674 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003516 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004183 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003412 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005415 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003403 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003302 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004032 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004130 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003992 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012506 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003963 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004434 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003793 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012344 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004199 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004697 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004052 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003883 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003633 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003983 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007218 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003930 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004079 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003302 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006145 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003887 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004674 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003516 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005712 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004032 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004183 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005415 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003403 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012506 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004248 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015748 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004254 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003412 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004130 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003992 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005698 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006682 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004994 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004561 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004834 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004325 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005233 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005422 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004502 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004263 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003590 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007392 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003592 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009165 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004955 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003620 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003994 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005884 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004994 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003927 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004561 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005698 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006682 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004834 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004955 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004502 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003592 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009165 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005422 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004263 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003590 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007392 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003620 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004325 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005233 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8601 % Double Excitation Contribution (+/-): 0.1211 % / 1.0188 % ||T1||/||T2|| : 9.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698305 | | 7 2 | 1 1 | 10 | | -0.698305 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025730 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.033120 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025730 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.033120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021353 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136436 3.712617 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136429 3.712415 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.111989468060472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3312 % Double Excitation Contribution (+/-): 0.1021 % / 0.5667 % ||T1||/||T2|| : 12.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698408 | | 7 2 | 1 1 | 10 | | 0.698408 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005126 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005126 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006919 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004782 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006919 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004782 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007323 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007093 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005897 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004712 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005302 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004712 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005302 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014203 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008117 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003555 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003947 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005864 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014203 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003923 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008117 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003555 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007093 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005897 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007323 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003947 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003753 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003753 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012342 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004198 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003961 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004434 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003793 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004052 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003881 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003632 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003983 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007218 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004698 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003929 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004077 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006153 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005711 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004218 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015738 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004251 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003891 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004679 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003517 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004183 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003398 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005415 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003404 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003302 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004032 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004132 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003993 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012504 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003961 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004434 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003793 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012342 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004198 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004698 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004052 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003881 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003632 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003983 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007218 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003929 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004077 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003302 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006153 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003891 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004679 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003517 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005711 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004032 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004183 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005415 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003404 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012504 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004218 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015738 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004251 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003398 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004132 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003993 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005697 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006681 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005030 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004587 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004833 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004321 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005229 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005414 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004499 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004240 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003580 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007391 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003593 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009154 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004982 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003619 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003994 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005864 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005030 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003923 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004587 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005697 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006681 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004833 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004982 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004499 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003593 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009154 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005414 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004240 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003580 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007391 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003619 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004321 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005229 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7184201250 Total MP2 energy: -109.2725975416 Total CC2 energy: -109.3045088465 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6313827 | 17.18080 | 138572.473 | 92.47 | | ^1Ag | 2 | 0.6779192 | 18.44712 | 148786.060 | 87.34 | | ^1Ag | 3 | 0.7518697 | 20.45942 | 165016.331 | 87.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6007095 | 16.34614 | 131840.499 | 97.16 | | ^3Ag | 2 | 0.6352748 | 17.28671 | 139426.696 | 96.64 | | ^3Ag | 3 | 0.7358468 | 20.02341 | 161499.698 | 96.42 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4607510 | 12.53767 | 101123.152 | 83.16 | | ^1B3u | 2 | 0.6606772 | 17.97794 | 145001.886 | 95.71 | | ^1B3u | 3 | 0.7461671 | 20.30424 | 163764.749 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3886634 | 10.57607 | 85301.752 | 96.41 | | ^3B3u | 2 | 0.6369536 | 17.33239 | 139795.160 | 98.72 | | ^3B3u | 3 | 0.7344613 | 19.98571 | 161195.612 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4607510 | 12.53767 | 101123.152 | 83.16 | | ^1B2u | 2 | 0.6606772 | 17.97794 | 145001.886 | 95.71 | | ^1B2u | 3 | 0.7461671 | 20.30424 | 163764.749 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3886634 | 10.57607 | 85301.752 | 96.41 | | ^3B2u | 2 | 0.6369536 | 17.33239 | 139795.160 | 98.72 | | ^3B2u | 3 | 0.7344613 | 19.98571 | 161195.612 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7518697 | 20.45942 | 165016.330 | 81.21 | | ^1B1g | 2 | 0.7592924 | 20.66140 | 166645.423 | 82.77 | | ^1B1g | 3 | 1.0029397 | 27.29138 | 220119.823 | 14.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7489010 | 20.37863 | 164364.778 | 95.57 | | ^3B1g | 2 | 0.7586865 | 20.64491 | 166512.432 | 94.52 | | ^3B1g | 3 | 1.0003828 | 27.22180 | 219558.640 | 36.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2716776 | 7.39272 | 59626.346 | 97.15 | | ^1B1u | 2 | 0.3832811 | 10.42961 | 84120.483 | 96.40 | | ^1B1u | 3 | 0.5664065 | 15.41271 | 124311.864 | 93.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1571401 | 4.27600 | 34488.267 | 99.37 | | ^3B1u | 2 | 0.2025361 | 5.51129 | 44451.539 | 99.33 | | ^3B1u | 3 | 0.4274493 | 11.63149 | 93814.287 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2378412 | 6.47199 | 52200.107 | 94.03 | | ^1B2g | 2 | 0.5054530 | 13.75407 | 110934.102 | 97.33 | | ^1B2g | 3 | 0.7481814 | 20.35905 | 164206.827 | 85.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2016087 | 5.48605 | 44248.005 | 98.37 | | ^3B2g | 2 | 0.4581461 | 12.46679 | 100551.453 | 99.28 | | ^3B2g | 3 | 0.7285990 | 19.82619 | 159908.990 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2378412 | 6.47199 | 52200.107 | 94.03 | | ^1B3g | 2 | 0.5054530 | 13.75407 | 110934.102 | 97.33 | | ^1B3g | 3 | 0.7481814 | 20.35905 | 164206.827 | 85.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2016087 | 5.48605 | 44248.005 | 98.37 | | ^3B3g | 2 | 0.4581461 | 12.46679 | 100551.453 | 99.28 | | ^3B3g | 3 | 0.7285990 | 19.82619 | 159908.990 | 96.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2437673 | 6.63325 | 53500.735 | 97.64 | | ^1Au | 2 | 0.2716777 | 7.39273 | 59626.364 | 97.15 | | ^1Au | 3 | 0.8852903 | 24.08998 | 194298.768 | 92.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2025353 | 5.51127 | 44451.356 | 99.33 | | ^3Au | 2 | 0.2407319 | 6.55065 | 52834.554 | 99.12 | | ^3Au | 3 | 0.8797786 | 23.93999 | 193089.090 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6731261951 2 ^1Ag -108.6265896690 3 ^1Ag -108.5526391143 1 ^3Ag -108.7037993282 2 ^3Ag -108.6692340713 3 ^3Ag -108.5686620708 1 ^1B3u -108.8437578594 2 ^1B3u -108.6438316355 3 ^1B3u -108.5583417391 1 ^3B3u -108.9158454632 2 ^3B3u -108.6675552238 3 ^3B3u -108.5700475888 1 ^1B2u -108.8437578594 2 ^1B2u -108.6438316355 3 ^1B2u -108.5583417391 1 ^3B2u -108.9158454632 2 ^3B2u -108.6675552238 3 ^3B2u -108.5700475888 1 ^1B1g -108.5526391169 2 ^1B1g -108.5452164259 3 ^1B1g -108.3015691273 1 ^3B1g -108.5556078070 2 ^3B1g -108.5458223774 3 ^3B1g -108.3041260663 1 ^1B1u -109.0328312222 2 ^1B1u -108.9212277225 3 ^1B1u -108.7381023137 1 ^3B1u -109.1473687366 2 ^3B1u -109.1019727292 3 ^3B1u -108.8770594986 1 ^1B2g -109.0666676572 2 ^1B2g -108.7990558822 3 ^1B2g -108.5563274851 1 ^3B2g -109.1029001006 2 ^3B2g -108.8463627141 3 ^3B2g -108.5759098716 1 ^1B3g -109.0666676572 2 ^1B3g -108.7990558822 3 ^1B3g -108.5563274851 1 ^3B3g -109.1029001006 2 ^3B3g -108.8463627141 3 ^3B3g -108.5759098716 1 ^1Au -109.0607415592 2 ^1Au -109.0328311395 3 ^1Au -108.4192185133 1 ^3Au -109.1019735652 2 ^3Au -109.0637769027 3 ^3Au -108.4247302107 Total SCF energy: -108.7184201250 Total RSTAR energy: -109.3045088465 Total CCSD energy: -109.2044363497 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3506443 | 9.54152 | 76957.522 | 1.03 | | ^1Ag | 2 | 0.4118275 | 11.20640 | 90385.686 | 0.03 | | ^1Ag | 3 | 0.4901415 | 13.33743 | 107573.628 | 3.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5422475 | 14.75531 | 119009.572 | 13.21 | | ^3Ag | 2 | 0.6081605 | 16.54889 | 133475.792 | 94.25 | | ^3Ag | 3 | 0.6156325 | 16.75221 | 135115.709 | 84.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4076723 | 11.09333 | 89473.725 | 44.99 | | ^1B3u | 2 | 0.5229138 | 14.22921 | 114766.312 | 39.12 | | ^1B3u | 3 | 0.5523419 | 15.02999 | 121225.029 | 19.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3737966 | 10.17152 | 82038.878 | 94.45 | | ^3B3u | 2 | 0.4146864 | 11.28419 | 91013.144 | 3.31 | | ^3B3u | 3 | 0.4765147 | 12.96662 | 104582.887 | 21.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4076723 | 11.09333 | 89473.725 | 44.99 | | ^1B2u | 2 | 0.5229138 | 14.22921 | 114766.312 | 39.12 | | ^1B2u | 3 | 0.5523419 | 15.02999 | 121225.029 | 19.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3737966 | 10.17152 | 82038.878 | 94.45 | | ^3B2u | 2 | 0.4146864 | 11.28419 | 91013.144 | 3.31 | | ^3B2u | 3 | 0.4765147 | 12.96662 | 104582.887 | 21.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4901415 | 13.33743 | 107573.628 | 1.96 | | ^1B1g | 2 | 0.4927294 | 13.40785 | 108141.598 | 3.57 | | ^1B1g | 3 | 0.5341689 | 14.53548 | 117236.528 | 5.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3488672 | 9.49316 | 76567.490 | 0.26 | | ^3B1g | 2 | 0.4083088 | 11.11065 | 89613.418 | 0.99 | | ^3B1g | 3 | 0.5114300 | 13.91672 | 112245.918 | 12.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2129695 | 5.79519 | 46741.399 | 95.53 | | ^1B1u | 2 | 0.3572806 | 9.72210 | 78414.032 | 95.81 | | ^1B1u | 3 | 0.5981366 | 16.27612 | 131275.809 | 93.58 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0786905 | 2.14128 | 17270.573 | 99.42 | | ^3B1u | 2 | 0.1404282 | 3.82125 | 30820.427 | 99.33 | | ^3B1u | 3 | 0.3975801 | 10.81870 | 87258.737 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2122250 | 5.77494 | 46578.008 | 94.48 | | ^1B2g | 2 | 0.4487632 | 12.21147 | 98492.130 | 95.84 | | ^1B2g | 3 | 0.6442667 | 17.53139 | 141400.191 | 52.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1683424 | 4.58083 | 36946.895 | 98.76 | | ^3B2g | 2 | 0.3998389 | 10.88017 | 87754.504 | 99.07 | | ^3B2g | 3 | 0.6469644 | 17.60480 | 141992.278 | 73.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2122250 | 5.77494 | 46578.008 | 94.48 | | ^1B3g | 2 | 0.4487632 | 12.21147 | 98492.130 | 95.84 | | ^1B3g | 3 | 0.6442667 | 17.53139 | 141400.191 | 52.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1683424 | 4.58083 | 36946.895 | 98.76 | | ^3B3g | 2 | 0.3998389 | 10.88017 | 87754.504 | 99.07 | | ^3B3g | 3 | 0.6469644 | 17.60480 | 141992.278 | 73.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1908433 | 5.19311 | 41885.267 | 96.94 | | ^1Au | 2 | 0.2129695 | 5.79520 | 46741.412 | 95.53 | | ^1Au | 3 | 0.8347858 | 22.71568 | 183214.312 | 81.63 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1404278 | 3.82124 | 30820.349 | 99.33 | | ^3Au | 2 | 0.1782633 | 4.85079 | 39124.271 | 98.91 | | ^3Au | 3 | 0.7442053 | 20.25086 | 163334.183 | 3.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8537920743 2 ^1Ag -108.7926088579 3 ^1Ag -108.7142948320 1 ^3Ag -108.6621888348 2 ^3Ag -108.5962758890 3 ^3Ag -108.5888038778 1 ^1B3u -108.7967640595 2 ^1B3u -108.6815225500 3 ^1B3u -108.6520944709 1 ^3B3u -108.8306397138 2 ^3B3u -108.7897499471 3 ^3B3u -108.7279216502 1 ^1B2u -108.7967640595 2 ^1B2u -108.6815225500 3 ^1B2u -108.6520944709 1 ^3B2u -108.8306397138 2 ^3B2u -108.7897499471 3 ^3B2u -108.7279216502 1 ^1B1g -108.7142948304 2 ^1B1g -108.7117069706 3 ^1B1g -108.6702674184 1 ^3B1g -108.8555691904 2 ^3B1g -108.7961275690 3 ^3B1g -108.6930063105 1 ^1B1u -108.9914668627 2 ^1B1u -108.8471557271 3 ^1B1u -108.6062997465 1 ^3B1u -109.1257458266 2 ^3B1u -109.0640081494 3 ^3B1u -108.8068562856 1 ^1B2g -108.9922113283 2 ^1B2g -108.7556731799 3 ^1B2g -108.5601696690 1 ^3B2g -109.0360939102 2 ^3B2g -108.8045974058 3 ^3B2g -108.5574719211 1 ^1B3g -108.9922113283 2 ^1B3g -108.7556731799 3 ^1B3g -108.5601696690 1 ^3B3g -109.0360939102 2 ^3B3g -108.8045974058 3 ^3B3g -108.5574719211 1 ^1Au -109.0135930278 2 ^1Au -108.9914668064 3 ^1Au -108.3696505147 1 ^3Au -109.0640085073 2 ^3Au -109.0261730505 3 ^3Au -108.4602310488 Total SCF energy: -108.7184201250 Total RSTAR energy: -109.2044363497 Total CC3 energy: -109.2484182264 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2780334 | 7.56567 | 61021.283 | 0.73 | | ^1Ag | 2 | 0.3464008 | 9.42605 | 76026.194 | 0.02 | | ^1Ag | 3 | 0.4064094 | 11.05896 | 89196.555 | 0.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4487526 | 12.21118 | 98489.808 | 3.16 | | ^3Ag | 2 | 0.5361031 | 14.58811 | 117661.020 | 24.97 | | ^3Ag | 3 | 0.5944399 | 16.17553 | 130464.486 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3379835 | 9.19700 | 74178.807 | 17.34 | | ^1B3u | 2 | 0.4433490 | 12.06414 | 97303.857 | 6.39 | | ^1B3u | 3 | 0.4902135 | 13.33939 | 107589.421 | 65.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3204711 | 8.72046 | 70335.268 | 6.21 | | ^3B3u | 2 | 0.3413613 | 9.28891 | 74920.155 | 58.69 | | ^3B3u | 3 | 0.4000442 | 10.88576 | 87799.542 | 79.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3379835 | 9.19700 | 74178.807 | 17.34 | | ^1B2u | 2 | 0.4433490 | 12.06414 | 97303.857 | 6.39 | | ^1B2u | 3 | 0.4902135 | 13.33939 | 107589.421 | 65.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3204711 | 8.72046 | 70335.268 | 6.21 | | ^3B2u | 2 | 0.3413613 | 9.28891 | 74920.155 | 58.69 | | ^3B2u | 3 | 0.4000442 | 10.88576 | 87799.542 | 79.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3464009 | 9.42605 | 76026.201 | 0.02 | | ^1B1g | 2 | 0.4064056 | 11.05886 | 89195.711 | 0.11 | | ^1B1g | 3 | 0.4205099 | 11.44266 | 92291.244 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2802409 | 7.62574 | 61505.764 | 0.22 | | ^3B1g | 2 | 0.3319772 | 9.03356 | 72860.575 | 0.67 | | ^3B1g | 3 | 0.4271042 | 11.62210 | 93738.528 | 2.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1969806 | 5.36011 | 43232.237 | 95.89 | | ^1B1u | 2 | 0.2951065 | 8.03025 | 64768.379 | 96.32 | | ^1B1u | 3 | 0.5384721 | 14.65257 | 118180.969 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0838857 | 2.28265 | 18410.777 | 99.36 | | ^3B1u | 2 | 0.1364337 | 3.71255 | 29943.739 | 99.33 | | ^3B1u | 3 | 0.3908753 | 10.63626 | 85787.210 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2046470 | 5.56873 | 44914.820 | 93.76 | | ^1B2g | 2 | 0.4306282 | 11.71799 | 94511.962 | 94.93 | | ^1B2g | 3 | 0.5755841 | 15.66244 | 126326.103 | 34.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1634340 | 4.44727 | 35869.616 | 98.63 | | ^3B2g | 2 | 0.3877100 | 10.55013 | 85092.507 | 98.91 | | ^3B2g | 3 | 0.5589978 | 15.21110 | 122685.841 | 16.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2046470 | 5.56873 | 44914.820 | 93.76 | | ^1B3g | 2 | 0.4306282 | 11.71799 | 94511.962 | 94.93 | | ^1B3g | 3 | 0.5755841 | 15.66244 | 126326.103 | 34.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1634340 | 4.44727 | 35869.616 | 98.63 | | ^3B3g | 2 | 0.3877100 | 10.55013 | 85092.507 | 98.91 | | ^3B3g | 3 | 0.5589978 | 15.21110 | 122685.841 | 16.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1773993 | 4.82728 | 38934.647 | 97.36 | | ^1Au | 2 | 0.1969790 | 5.36007 | 43231.899 | 95.89 | | ^1Au | 3 | 0.7814100 | 21.26325 | 171499.668 | 1.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1364288 | 3.71242 | 29942.651 | 99.33 | | ^3Au | 2 | 0.1669572 | 4.54314 | 36642.860 | 98.86 | | ^3Au | 3 | 0.6310506 | 17.17176 | 138499.601 | 1.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9703848031 2 ^1Ag -108.9020173932 3 ^1Ag -108.8420088158 1 ^3Ag -108.7996656389 2 ^3Ag -108.7123151669 3 ^3Ag -108.6539782850 1 ^1B3u -108.9104347081 2 ^1B3u -108.8050692305 3 ^1B3u -108.7582047514 1 ^3B3u -108.9279471608 2 ^3B3u -108.9070568805 3 ^3B3u -108.8483740761 1 ^1B2u -108.9104347081 2 ^1B2u -108.8050692305 3 ^1B2u -108.7582047514 1 ^3B2u -108.9279471608 2 ^3B2u -108.9070568805 3 ^3B2u -108.8483740761 1 ^1B1g -108.9020173626 2 ^1B1g -108.8420126612 3 ^1B1g -108.8279083744 1 ^3B1g -108.9681773426 2 ^3B1g -108.9164410182 3 ^3B1g -108.8213140610 1 ^1B1u -109.0514376580 2 ^1B1u -108.9533117763 3 ^1B1u -108.7099461048 1 ^3B1u -109.1645325535 2 ^3B1u -109.1119845119 3 ^3B1u -108.8575429327 1 ^1B2g -109.0437712448 2 ^1B2g -108.8177900401 3 ^1B2g -108.6728341453 1 ^3B2g -109.0849842309 2 ^3B2g -108.8607082350 3 ^3B2g -108.6894204002 1 ^1B3g -109.0437712448 2 ^1B3g -108.8177900401 3 ^1B3g -108.6728341453 1 ^3B3g -109.0849842309 2 ^3B3g -108.8607082350 3 ^3B3g -108.6894204002 1 ^1Au -109.0710189222 2 ^1Au -109.0514391975 3 ^1Au -108.4670082365 1 ^3Au -109.1119894681 2 ^3Au -109.0814610709 3 ^3Au -108.6173676074 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11972.180 3089.903 Date and time (Linux) : Wed Oct 9 09:26:32 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 19 minutes 33 seconds Total wall time used in DALTON: 51 minutes 30 seconds Date and time (Linux) : Wed Oct 9 09:26:32 2019 Host name : nazare073.cluster