************************************************************************ *************** 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 10:04:58 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.50000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:04:59 2019 Host name : nazare086.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 9 | 3 1 1 0 2 1 1 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 18 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 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.885947 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.869038 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.901042 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891078 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891460 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891263 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891280 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891275 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891275 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -192.170125394097 2.42D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594 1.66594610 2.35363287 3.23748953 5.62280124 6.67946678 7.13163377 8.61387730 9.86159203 14.12855207 19.09725822 22.74252987 2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554 7.60757360 8.32560163 10.85966246 3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554 7.60757360 8.32560163 10.85966246 4 B1g 1.66594610 6.67946678 8.61387730 5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751 2.76623368 3.89900668 5.77712695 8.08526408 8.78021522 9.86235322 10.81999116 11.55829860 20.07425863 22.42991874 102.10450188 6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052 8.49966929 10.10648778 16.17608828 7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052 8.49966929 10.10648778 16.17608828 8 Au 2.76623368 8.08526408 11.55829860 E(LUMO) : 0.53540498 au (symmetry 5) - E(HOMO) : -0.08376072 au (symmetry 7) ------------------------------------------ gap : 0.61916570 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.172 0.035 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -192.170125394097 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -273.170125394097 @ Final gradient norm: 0.000000242471 Date and time (Linux) : Wed Oct 9 10:04:59 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671 2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909 3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429 4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113 5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256 6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275 7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039 8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960 9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960 10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135 11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290 12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290 13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854 14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162 15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162 16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409 Orbital 8 9 10 11 12 13 1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274 2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665 3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513 4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339 5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849 6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829 7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865 8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638 9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638 10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420 11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309 12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309 13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738 14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542 15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542 16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128 2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284 3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011 4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485 5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140 6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902 7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902 8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693 Orbital 8 1 F :px -2.1010 2 F :px 1.6853 3 F :px 0.6513 4 F :dxz 0.0975 5 F :dxz -0.6630 6 F :fxxx -0.2921 7 F :fxyy -0.2921 8 F :fxzz 0.6690 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128 2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284 3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011 4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485 5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140 6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902 7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902 8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693 Orbital 8 1 F :py -2.1010 2 F :py 1.6853 3 F :py 0.6513 4 F :dyz 0.0975 5 F :dyz -0.6630 6 F :fxxy -0.2921 7 F :fyyy -0.2921 8 F :fyzz 0.6690 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0224 -0.4084 0.6857 2 F :dxy 0.5373 0.3031 -0.2181 3 F :fxyz -0.0094 0.4393 0.4863 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447 2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941 3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598 4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690 5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609 6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452 7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296 8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687 9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687 10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355 11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063 12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063 13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286 14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434 15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434 16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531 Orbital 8 9 10 11 12 1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500 2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570 3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651 4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029 5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999 6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613 7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826 8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227 9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227 10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948 11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509 12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509 13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621 14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242 15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242 16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030 2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359 3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155 4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516 5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122 6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685 7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685 8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206 Orbital 8 1 F :px 3.2289 2 F :px -1.8275 3 F :px -0.3743 4 F :dxz -1.8335 5 F :dxz -1.1895 6 F :fxxx 0.3017 7 F :fxyy 0.3017 8 F :fxzz 1.0880 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030 2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359 3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155 4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516 5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122 6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685 7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685 8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206 Orbital 8 1 F :py 3.2289 2 F :py -1.8275 3 F :py -0.3743 4 F :dyz -1.8335 5 F :dyz -1.1895 6 F :fxxy 0.3017 7 F :fyyy 0.3017 8 F :fyzz 1.0880 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0168 -0.3829 0.9921 2 F :dxy 1.3195 1.1490 0.5314 3 F :fxyz -0.1336 -0.9434 -1.2546 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 10:04:59 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -192.6907643800700214 Iter. 1: Coupled cluster CC2 energy : -192.6907530168359699 Iter. 2: Coupled cluster CC2 energy : -192.6921818000227518 Iter. 3: Coupled cluster CC2 energy : -192.6922991552308986 Iter. 4: Coupled cluster CC2 energy : -192.6922778106718397 Iter. 5: Coupled cluster CC2 energy : -192.6922796691801523 Iter. 6: Coupled cluster CC2 energy : -192.6922802428045998 Iter. 7: Coupled cluster CC2 energy : -192.6922802814027307 Iter. 8: Coupled cluster CC2 energy : -192.6922802728434760 CC2 energy converged to within 0.10D-07 is -192.692280272843 Final 2-norm of the CC vector function: 6.10079548D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total MP2 energy: -192.6907643801 Total CC2 energy: -192.6922802728 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7472940859 20.3349064900 2 0.9241730358 25.1480275550 3 1.2355905945 33.6221303933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.944986186916140 @@ 1 2 -191.768107236993586 @@ 1 3 -191.456689678337398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5689 % Double Excitation Contribution : 1.4311 % ||T1||/||T2|| : 8.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.701431 | | 7 7 | 1 1 | 89 | | 0.701431 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.033462 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.033462 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.034472 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.034472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1464 % Double Excitation Contribution : 2.8536 % ||T1||/||T2|| : 5.8347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.678140 | | 7 7 | 1 1 | 89 | | 0.678141 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038149 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062160 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038146 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.049621 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.066981 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.049621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6087 % Double Excitation Contribution : 94.3913 % ||T1||/||T2|| : 0.2438 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 | | 0.234132 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.685966 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.685968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.047366 Printed all double excitations greater than 0.194310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 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 0.6765980993 18.4111708366 2 0.7118429346 19.3702315894 3 1.2733180862 34.6487476653 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.015682173514563 @@ 1 2 -191.980437338286237 @@ 1 3 -191.418962186634815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6409 % Double Excitation Contribution (+/-): 0.1868 % / 0.1723 % ||T1||/||T2|| : 16.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.700881 | | 7 7 | 1 1 | 89 | | 0.700881 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022698 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.015389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5506 % Double Excitation Contribution (+/-): 0.1189 % / 0.3305 % ||T1||/||T2|| : 14.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.704412 | | 7 7 | 1 1 | 89 | | -0.704412 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026507 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.021792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4600 % Double Excitation Contribution (+/-): 0.5283 % / 1.0117 % ||T1||/||T2|| : 7.9960 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 | | 0.290050 | | 5 5 | 1 2 | 68 | | 0.935768 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.029666 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | -0.045826 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.029666 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | -0.045826 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2650248012 7.2116916906 2 1.2147669772 33.0554909423 3 1.3835924634 37.6494661110 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.427255471644514 @@ 2 2 -191.477513295638914 @@ 2 3 -191.308687809463748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9465 % Double Excitation Contribution : 3.0535 % ||T1||/||T2|| : 5.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.983196 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.037106 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.097139 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.081249 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.034962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5210 % Double Excitation Contribution : 8.4790 % ||T1||/||T2|| : 3.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | -0.954226 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.077144 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.059519 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.190068 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.118953 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.072987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2652 % Double Excitation Contribution : 97.7348 % ||T1||/||T2|| : 0.1522 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 | | 0.149113 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.369187 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.294239 | | 7 1 2 7 | 1 4 1 1 | 10 59 | 18416 | 0.848091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.030101 Printed all double excitations greater than 0.197722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2453099710 6.6752238724 2 1.1801610914 32.1138168876 3 1.3816909931 37.5977244729 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.446970301805578 @@ 2 2 -191.512119181448952 @@ 2 3 -191.310589279737002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0614 % Double Excitation Contribution (+/-): 0.2924 % / 0.6462 % ||T1||/||T2|| : 10.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.992056 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041352 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034583 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.040216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6069 % Double Excitation Contribution (+/-): 0.3577 % / 1.0354 % ||T1||/||T2|| : 8.4134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.981568 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030725 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029251 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.027382 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.029804 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029839 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.048909 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.030271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5246 % Double Excitation Contribution (+/-): 0.1870 % / 58.2885 % ||T1||/||T2|| : 0.8427 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 | | -0.638018 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.531933 | | 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | 0.536755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.128879 Printed all double excitations greater than 0.152938 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2650249669 7.2116962004 2 1.2147670123 33.0554918982 3 1.3835924071 37.6494645806 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.427255305910421 @@ 3 2 -191.477513260508772 @@ 3 3 -191.308687865705565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9465 % Double Excitation Contribution : 3.0535 % ||T1||/||T2|| : 5.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.983196 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.037106 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.081248 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.097139 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.034962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5210 % Double Excitation Contribution : 8.4790 % ||T1||/||T2|| : 3.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | -0.954226 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.059521 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.077146 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.118953 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.190068 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.072987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2656 % Double Excitation Contribution : 97.7344 % ||T1||/||T2|| : 0.1523 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 | | 0.149126 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.294321 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.369232 | | 8 2 1 5 | 1 3 2 2 | 4 48 | 17937 | 0.848107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.030104 Printed all double excitations greater than 0.197721 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2453099819 6.6752241678 2 1.1801607370 32.1138072451 3 1.3816906749 37.5977158142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.446970290951612 @@ 3 2 -191.512119535802697 @@ 3 3 -191.310589597937081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0614 % Double Excitation Contribution (+/-): 0.2924 % / 0.6462 % ||T1||/||T2|| : 10.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.992056 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.040216 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041353 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6069 % Double Excitation Contribution (+/-): 0.3577 % / 1.0354 % ||T1||/||T2|| : 8.4133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | -0.981569 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.029841 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.029805 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.027381 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.030724 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029251 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.048909 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.030271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5284 % Double Excitation Contribution (+/-): 0.1886 % / 58.2830 % ||T1||/||T2|| : 0.8428 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 | | 0.638047 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.531924 | | 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.536724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.128885 Printed all double excitations greater than 0.152933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.7394999004 20.1228159121 2 0.7472939538 20.3349028934 3 1.2386833216 33.7062877780 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.952780372477065 @@ 4 2 -191.944986319086979 @@ 4 3 -191.453596951262938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution : 1.6066 % ||T1||/||T2|| : 7.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700626 | | 7 6 | 1 1 | 30 | | -0.700626 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.030012 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.030012 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030012 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.030012 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.028342 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.028342 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.028342 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9692 % Double Excitation Contribution : 2.0308 % ||T1||/||T2|| : 6.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699294 | | 7 6 | 1 1 | 30 | | 0.699294 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.028778 | | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.030231 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.036494 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030231 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036494 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.028723 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.040012 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.040012 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0785 % Double Excitation Contribution : 99.9215 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.019539 | | 7 6 | 1 1 | 30 | | 0.019539 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.005605 Printed all double excitations greater than 0.199921 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.7118429346 19.3702315894 2 0.7387143014 20.1014386777 3 1.2386794580 33.7061826449 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.980437338286492 @@ 4 2 -191.953565971409830 @@ 4 3 -191.453600814833834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5506 % Double Excitation Contribution (+/-): 0.1189 % / 0.3305 % ||T1||/||T2|| : 14.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.704412 | | 7 6 | 1 1 | 30 | | 0.704412 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014798 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014798 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.013572 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.013572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4195 % Double Excitation Contribution (+/-): 0.1241 % / 0.4563 % ||T1||/||T2|| : 13.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.704302 | | 7 6 | 1 1 | 30 | | 0.704302 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018227 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018227 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.019825 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.019825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3091 % Double Excitation Contribution (+/-): 0.0005 % / 99.6904 % ||T1||/||T2|| : 0.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.038723 | | 7 6 | 1 1 | 30 | | 0.038723 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.998296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011120 Printed all double excitations greater than 0.199691 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2391020332 6.5062972912 2 0.2788408540 7.5876456123 3 1.3513655372 36.7725268407 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.453178239627221 @@ 5 2 -192.413439418816949 @@ 5 3 -191.340914735647658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9208 % Double Excitation Contribution : 2.0792 % ||T1||/||T2|| : 6.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.699251 | | 3 7 | 1 1 | 90 | | 0.699252 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033703 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.063216 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033703 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.063216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5693 % Double Excitation Contribution : 2.4307 % ||T1||/||T2|| : 6.3357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697362 | | 3 7 | 1 1 | 90 | | 0.697361 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050979 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.065325 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050979 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2457 % Double Excitation Contribution : 88.7543 % ||T1||/||T2|| : 0.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.289371 | | 5 1 | 1 3 | 29 | | 0.162456 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.664319 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.664319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.067069 Printed all double excitations greater than 0.188419 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936473694 5.2694129703 2 0.2214860901 6.0269430950 3 1.3063912731 35.5487148605 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.498632903432622 @@ 5 2 -192.470794182738672 @@ 5 3 -191.385888999755451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1896 % / 0.3462 % ||T1||/||T2|| : 13.6240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.703186 | | 3 7 | 1 1 | 90 | | 0.703187 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020562 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016395 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019431 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016394 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019430 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4018 % Double Excitation Contribution (+/-): 0.1639 % / 0.4343 % ||T1||/||T2|| : 12.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.704238 | | 3 7 | 1 1 | 90 | | 0.704247 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024461 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019831 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024462 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.2973 % / 1.2577 % ||T1||/||T2|| : 7.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.851789 | | 5 1 | 1 3 | 29 | | 0.494592 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 13 3 1 2 | 13 70 | (-) 6637 | 0.031803 | | 5 5 1 5 | 6 3 2 2 | 20 70 | (-) 6644 | 0.031803 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.047387 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.047394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024940 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3218857437 8.7589566424 2 0.4163927645 11.3306234982 3 1.1917473604 32.4290953064 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.370394529185660 @@ 6 2 -192.275887508301452 @@ 6 3 -191.500532912394704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7075 % Double Excitation Contribution : 2.2925 % ||T1||/||T2|| : 6.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.955469 | | 1 6 | 2 1 | 54 | | -0.249428 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.035359 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071388 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3747 % Double Excitation Contribution : 2.6253 % ||T1||/||T2|| : 6.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.243638 | | 1 6 | 2 1 | 54 | | 0.954614 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.037579 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.040577 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077967 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1749 % Double Excitation Contribution : 1.8251 % ||T1||/||T2|| : 7.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 55 | | 0.700446 | | 4 7 | 1 1 | 66 | | 0.700432 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.043082 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.043079 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.043001 | | 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | 0.043079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930646517 7.9746948364 2 0.4080312157 11.1030941796 3 1.1604537396 31.5775525674 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.399215621120334 @@ 6 2 -192.284249057161531 @@ 6 3 -191.531826533198682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3519 % Double Excitation Contribution (+/-): 0.1974 % / 0.4507 % ||T1||/||T2|| : 12.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973091 | | 1 6 | 2 1 | 54 | | -0.205109 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028623 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022258 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1660 % Double Excitation Contribution (+/-): 0.2538 % / 0.5802 % ||T1||/||T2|| : 10.9041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.202005 | | 1 6 | 2 1 | 54 | | 0.973110 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035936 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029441 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5353 % Double Excitation Contribution (+/-): 0.1473 % / 0.3175 % ||T1||/||T2|| : 14.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 55 | | 0.696145 | | 4 7 | 1 1 | 66 | | -0.695951 | +-----------------------------------------------------------------------------+ | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.021732 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.016145 | | 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | 0.015475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013634 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3218857650 8.7589572235 2 0.4163927676 11.3306235808 3 1.1917471493 32.4290895619 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.370394507830667 @@ 7 2 -192.275887505266269 @@ 7 3 -191.500533123501441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7075 % Double Excitation Contribution : 2.2925 % ||T1||/||T2|| : 6.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.955469 | | 1 7 | 2 1 | 57 | | -0.249427 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.035359 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055785 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3747 % Double Excitation Contribution : 2.6253 % ||T1||/||T2|| : 6.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.243638 | | 1 7 | 2 1 | 57 | | 0.954614 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.037579 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.040577 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066075 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1746 % Double Excitation Contribution : 1.8254 % ||T1||/||T2|| : 7.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 58 | | 0.700436 | | 4 6 | 1 1 | 53 | | -0.700440 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043078 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043074 | | 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.043085 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027022 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930648374 7.9746998895 2 0.4080311503 11.1030923997 3 1.1604536315 31.5775496248 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.399215435420672 @@ 7 2 -192.284249122570770 @@ 7 3 -191.531826641336920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3519 % Double Excitation Contribution (+/-): 0.1973 % / 0.4507 % ||T1||/||T2|| : 12.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973091 | | 1 7 | 2 1 | 57 | | -0.205112 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022258 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027928 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1660 % Double Excitation Contribution (+/-): 0.2538 % / 0.5802 % ||T1||/||T2|| : 10.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.202004 | | 1 7 | 2 1 | 57 | | 0.973110 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029441 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033245 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5354 % Double Excitation Contribution (+/-): 0.1472 % / 0.3174 % ||T1||/||T2|| : 14.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 58 | | -0.696049 | | 4 6 | 1 1 | 53 | | -0.696049 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.021711 | | 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.015468 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013632 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2391019541 6.5062951390 2 0.2440028696 6.6396558337 3 1.3562945276 36.9066514924 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.453178318720717 @@ 8 2 -192.448277403217503 @@ 8 3 -191.335985745244898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9208 % Double Excitation Contribution : 2.0792 % ||T1||/||T2|| : 6.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.699259 | | 3 6 | 1 1 | 30 | | 0.699243 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.047223 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049693 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047224 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0538 % Double Excitation Contribution : 1.9462 % ||T1||/||T2|| : 7.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.699683 | | 3 6 | 1 1 | 30 | | -0.699664 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043487 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049824 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043489 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0095 % Double Excitation Contribution : 99.9905 % ||T1||/||T2|| : 0.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.006340 | | 2 7 | 2 1 | 38 | | -0.002464 | | 3 6 | 1 1 | 30 | | 0.006340 | | 3 6 | 2 1 | 31 | | 0.002463 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.707035 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.707105 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199990 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214861153 6.0269437813 2 0.2453644108 6.6767052537 3 1.3562498359 36.9054353683 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.470794157519208 @@ 8 2 -192.446915862045358 @@ 8 3 -191.336030436981162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4018 % Double Excitation Contribution (+/-): 0.1639 % / 0.4343 % ||T1||/||T2|| : 12.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.704242 | | 3 6 | 1 1 | 30 | | 0.704242 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021525 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022766 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021525 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3347 % Double Excitation Contribution (+/-): 0.1752 % / 0.4901 % ||T1||/||T2|| : 12.2190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.704243 | | 3 6 | 1 1 | 30 | | 0.704243 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023850 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023162 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023850 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0159 % Double Excitation Contribution (+/-): 83.4667 % / 16.5175 % ||T1||/||T2|| : 0.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.004624 | | 2 7 | 2 1 | 38 | | -0.005413 | | 2 7 | 3 1 | 39 | | 0.005335 | | 3 6 | 1 1 | 30 | | -0.004624 | | 3 6 | 2 1 | 31 | | 0.005413 | | 3 6 | 3 1 | 32 | | -0.005335 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.913601 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.287379 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.287379 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002520 Printed all double excitations greater than 0.199984 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -192.6922802728434760 Iter. 1: Coupled cluster CCSD energy : -192.6846407810762969 Iter. 2: Coupled cluster CCSD energy : -192.6902326777544090 Iter. 3: Coupled cluster CCSD energy : -192.6904736794770940 Iter. 4: Coupled cluster CCSD energy : -192.6903301586384032 Iter. 5: Coupled cluster CCSD energy : -192.6903233998172880 Iter. 6: Coupled cluster CCSD energy : -192.6903212442293238 Iter. 7: Coupled cluster CCSD energy : -192.6903204538538716 Iter. 8: Coupled cluster CCSD energy : -192.6903203969779383 Iter. 9: Coupled cluster CCSD energy : -192.6903204480761644 Iter. 10: Coupled cluster CCSD energy : -192.6903204426044169 CCSD energy converged to within 0.10D-07 is -192.690320442604 Final 2-norm of the CC vector function: 3.58680424D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6922802728 Total CCSD energy: -192.6903204426 +--------------------------------------------+ ! 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: 20587 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 2 9.28633337D-01 2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.28633337D-01-2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74152452 2 0.92863334 3 0.92863334 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00234525 3 -0.00234525 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6626478134 18.0315642469 2 0.6948177171 18.9069518548 3 0.7519751886 20.4622857744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.027672629183257 @@ 1 2 -191.995502725544384 @@ 1 3 -191.938345253966418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4389 % Double Excitation Contribution : 99.5611 % ||T1||/||T2|| : 0.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.046185 | | 7 7 | 1 1 | 89 | | -0.046185 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.416259 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.416259 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.751237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.013250 Printed all double excitations greater than 0.199561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1683 % Double Excitation Contribution : 69.8317 % ||T1||/||T2|| : 0.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.387949 | | 7 7 | 1 1 | 89 | | 0.387949 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.485434 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.485434 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.197356 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.201905 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.197356 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.201905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.109851 Printed all double excitations greater than 0.167131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8270 % Double Excitation Contribution : 26.1730 % ||T1||/||T2|| : 1.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.607059 | | 7 7 | 1 1 | 89 | | 0.607059 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.116301 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.116301 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.212105 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.145759 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.212105 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.145759 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.204394 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.204394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.171845 Printed all double excitations greater than 0.102319 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.6668308829 18.1453913576 2 0.6822061176 18.5637727752 3 0.6987494691 19.0139402713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.023489559704785 @@ 1 2 -192.008114325049007 @@ 1 3 -191.991570973464604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9903 % Double Excitation Contribution (+/-): 3.8371 % / 0.1726 % ||T1||/||T2|| : 4.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.687928 | | 7 7 | 1 1 | 89 | | 0.687928 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.191265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3511 % Double Excitation Contribution (+/-): 0.0254 % / 80.6235 % ||T1||/||T2|| : 0.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.310592 | | 7 7 | 1 1 | 89 | | 0.310592 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.885535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.087980 Printed all double excitations greater than 0.179609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7021 % Double Excitation Contribution (+/-): 0.1075 % / 13.1904 % ||T1||/||T2|| : 2.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.657312 | | 7 7 | 1 1 | 89 | | -0.657312 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.288543 | | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.211034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.186228 Printed all double excitations greater than 0.072933 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.2685917819 7.3087541722 2 0.7593913127 20.6640887746 3 0.8521257895 23.1875222542 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.421728660731219 @@ 2 2 -191.930929129939898 @@ 2 3 -191.838194653069735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6337 % Double Excitation Contribution : 3.3663 % ||T1||/||T2|| : 5.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.981386 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.039090 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.102374 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.075454 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050441 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.036842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution : 99.9919 % ||T1||/||T2|| : 0.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.005442 | | 1 2 | 2 1 | 23 | | -0.002434 | | 2 1 | 1 3 | 15 | | -0.004866 | | 5 6 | 2 1 | 53 | | -0.003279 | | 5 6 | 3 1 | 54 | | 0.002433 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.205816 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.381599 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.330062 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.780617 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.247472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9984 % Double Excitation Contribution : 99.0016 % ||T1||/||T2|| : 0.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.047416 | | 5 6 | 2 1 | 53 | | 0.087351 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.244051 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.722085 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.427033 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.292795 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.296721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.019984 Printed all double excitations greater than 0.198999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2485417046 6.7631638170 2 0.6997016411 19.0398501875 3 0.7544781446 20.5303946719 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.441778737971703 @@ 2 2 -191.990618801534197 @@ 2 3 -191.935842297959681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0785 % Double Excitation Contribution (+/-): 0.2304 % / 0.6910 % ||T1||/||T2|| : 10.3693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.991821 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.043015 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029358 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.039039 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.020647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0010 % Double Excitation Contribution (+/-): 39.9468 % / 60.0522 % ||T1||/||T2|| : 0.0032 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 | | 0.001308 | | 2 1 | 1 2 | 8 | | 0.000882 | | 2 1 | 1 3 | 15 | | 0.001812 | | 5 6 | 3 1 | 54 | | -0.001026 | | 6 5 | 1 2 | 45 | | 0.001282 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227179 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.553744 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.584622 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.227642 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.399971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.000637 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4518 % Double Excitation Contribution (+/-): 57.1388 % / 42.4094 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.045094 | | 5 6 | 2 1 | 53 | | 0.047931 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.287173 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.505664 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.693590 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.305793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.013443 Printed all double excitations greater than 0.199548 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.2685917816 7.3087541658 2 0.7593913081 20.6640886498 3 0.8521257890 23.1875222408 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.421728660967347 @@ 3 2 -191.930929134528583 @@ 3 3 -191.838194653562795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6337 % Double Excitation Contribution : 3.3663 % ||T1||/||T2|| : 5.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.981386 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.039090 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.075454 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.102374 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.036842 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution : 99.9919 % ||T1||/||T2|| : 0.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.005442 | | 1 3 | 2 1 | 26 | | -0.002434 | | 3 1 | 1 3 | 15 | | -0.004866 | | 5 7 | 2 1 | 56 | | -0.003279 | | 5 7 | 3 1 | 57 | | 0.002433 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.205823 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.330031 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.381568 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.780648 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.247465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9984 % Double Excitation Contribution : 99.0016 % ||T1||/||T2|| : 0.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.047416 | | 5 7 | 2 1 | 56 | | 0.087351 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.244056 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.427008 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.722109 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.292770 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.296716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.019984 Printed all double excitations greater than 0.198999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2485417010 6.7631637186 2 0.6997016213 19.0398496505 3 0.7544781616 20.5303951320 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.441778741585921 @@ 3 2 -191.990618821268868 @@ 3 3 -191.935842281052857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0785 % Double Excitation Contribution (+/-): 0.2304 % / 0.6910 % ||T1||/||T2|| : 10.3693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.991821 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.039039 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.043015 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.029358 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.020647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0010 % Double Excitation Contribution (+/-): 39.9466 % / 60.0523 % ||T1||/||T2|| : 0.0032 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 | | -0.001315 | | 3 1 | 1 2 | 8 | | -0.000886 | | 3 1 | 1 3 | 15 | | -0.001817 | | 5 7 | 3 1 | 57 | | 0.001023 | | 7 5 | 1 2 | 45 | | -0.001277 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.227918 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.553468 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.584619 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.400246 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.000637 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4518 % Double Excitation Contribution (+/-): 57.1388 % / 42.4094 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | -0.045094 | | 5 7 | 2 1 | 56 | | -0.047931 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.505693 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.693590 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.305764 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.287173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.013443 Printed all double excitations greater than 0.199548 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.6948177376 18.9069524128 2 0.7199422974 19.5906264622 3 0.7519751974 20.4622860120 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.995502705037950 @@ 4 2 -191.970378145253079 @@ 4 3 -191.938345245235297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8816 % Double Excitation Contribution : 81.1184 % ||T1||/||T2|| : 0.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.306915 | | 7 6 | 1 1 | 30 | | -0.306915 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.312265 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.272523 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.495552 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.495552 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.272523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.086906 Printed all double excitations greater than 0.180132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.3953 % Double Excitation Contribution : 33.6047 % ||T1||/||T2|| : 1.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.575473 | | 7 6 | 1 1 | 30 | | -0.575473 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.283840 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.283840 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.283840 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.283840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.162967 Printed all double excitations greater than 0.115939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1720 % Double Excitation Contribution : 38.8280 % ||T1||/||T2|| : 1.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.552585 | | 7 6 | 1 1 | 30 | | 0.552585 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.386143 | | 4 1 6 6 | 2 4 1 1 | 54 56 | 12503 | 0.132681 | | 4 1 6 6 | 1 5 1 1 | 53 57 | 12570 | 0.132681 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.291918 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.291918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.156425 Printed all double excitations greater than 0.124624 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.6721361484 18.2897549749 2 0.6822060918 18.5637720753 3 0.6987495308 19.0139419493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.018184294225307 @@ 4 2 -192.008114350767698 @@ 4 3 -191.991570911799357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2719 % Double Excitation Contribution (+/-): 0.1003 % / 79.6278 % ||T1||/||T2|| : 0.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.317922 | | 7 6 | 1 1 | 30 | | -0.317922 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.385809 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.182213 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.182213 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520770 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.090049 Printed all double excitations greater than 0.178581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3518 % Double Excitation Contribution (+/-): 0.0254 % / 80.6228 % ||T1||/||T2|| : 0.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.310597 | | 7 6 | 1 1 | 30 | | -0.310597 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.408277 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.477254 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.477254 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.408277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.087981 Printed all double excitations greater than 0.179609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7021 % Double Excitation Contribution (+/-): 0.1075 % / 13.1904 % ||T1||/||T2|| : 2.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.657312 | | 7 6 | 1 1 | 30 | | 0.657312 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.249789 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.249789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.186228 Printed all double excitations greater than 0.072933 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.2383933280 6.4870124417 2 0.2783657552 7.5747175161 3 0.8811378159 23.9769796493 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.451927114589978 @@ 5 2 -192.411954687388203 @@ 5 3 -191.809182626744274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4414 % Double Excitation Contribution : 2.5586 % ||T1||/||T2|| : 6.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.697518 | | 3 7 | 1 1 | 90 | | 0.697519 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077274 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1952 % Double Excitation Contribution : 2.8048 % ||T1||/||T2|| : 5.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695969 | | 3 7 | 1 1 | 90 | | 0.695969 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050368 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.075359 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050369 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.075359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0852 % Double Excitation Contribution : 99.9148 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.024972 | | 1 5 | 2 2 | 71 | | -0.006043 | | 2 6 | 1 1 | 83 | | 0.005972 | | 3 7 | 1 1 | 90 | | 0.005971 | | 5 1 | 1 3 | 29 | | 0.008909 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.562551 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.393994 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.562504 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.393960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.005839 Printed all double excitations greater than 0.199915 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.1926354681 5.2418777339 2 0.2213388866 6.0229374839 3 0.8346723421 22.7125897913 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.497684974541272 @@ 5 2 -192.468981556002461 @@ 5 3 -191.855648100468443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.1724 % / 0.3739 % ||T1||/||T2|| : 13.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.703075 | | 3 7 | 1 1 | 90 | | 0.703075 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020875 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016267 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022019 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016267 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022019 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1231 % / 0.4994 % ||T1||/||T2|| : 12.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.704123 | | 3 7 | 1 1 | 90 | | 0.704122 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.027510 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022131 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.027510 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1363 % Double Excitation Contribution (+/-): 0.0361 % / 99.8276 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.032214 | | 1 5 | 2 2 | 71 | | 0.011311 | | 5 1 | 1 3 | 29 | | 0.008957 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686689 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.686907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.007384 Printed all double excitations greater than 0.199864 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3210950258 8.7374401157 2 0.4160738971 11.3219466740 3 0.7491822527 20.3862861221 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.369225416775521 @@ 6 2 -192.274246545494151 @@ 6 3 -191.941138189882224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0871 % Double Excitation Contribution : 2.9129 % ||T1||/||T2|| : 5.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.953432 | | 1 6 | 2 1 | 54 | | -0.244521 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.035174 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.061391 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.037236 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.077531 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6790 % Double Excitation Contribution : 3.3210 % ||T1||/||T2|| : 5.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.233933 | | 1 6 | 2 1 | 54 | | 0.953288 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.059259 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.067437 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.088745 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.064445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3554 % Double Excitation Contribution : 99.6446 % ||T1||/||T2|| : 0.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.056768 | | 1 6 | 2 1 | 54 | | 0.014326 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.709428 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.649658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.011923 Printed all double excitations greater than 0.199644 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2924943924 7.9591772901 2 0.4078753796 11.0988536634 3 0.7246226405 19.7179850774 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.397826050233135 @@ 6 2 -192.282445063028234 @@ 6 3 -191.965697802123657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2957 % Double Excitation Contribution (+/-): 0.1650 % / 0.5393 % ||T1||/||T2|| : 11.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973040 | | 1 6 | 2 1 | 54 | | -0.203652 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.019879 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032910 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019633 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.2428 % / 0.7309 % ||T1||/||T2|| : 10.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.973246 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031579 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029790 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038506 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024671 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033338 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.027592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1743 % Double Excitation Contribution (+/-): 13.3745 % / 86.4513 % ||T1||/||T2|| : 0.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.038824 | | 2 5 | 1 2 | 46 | | 0.011151 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.527430 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.358981 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.726494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008349 Printed all double excitations greater than 0.199826 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3210950258 8.7374401154 2 0.4160738970 11.3219466722 3 0.7491822528 20.3862861249 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.369225416786321 @@ 7 2 -192.274246545559436 @@ 7 3 -191.941138189779139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0871 % Double Excitation Contribution : 2.9129 % ||T1||/||T2|| : 5.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.953432 | | 1 7 | 2 1 | 57 | | -0.244521 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.035174 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.061391 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.037236 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053033 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.077531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6790 % Double Excitation Contribution : 3.3210 % ||T1||/||T2|| : 5.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.233933 | | 1 7 | 2 1 | 57 | | 0.953288 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.059259 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.067437 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.064445 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.088745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3554 % Double Excitation Contribution : 99.6446 % ||T1||/||T2|| : 0.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.056768 | | 1 7 | 2 1 | 57 | | 0.014326 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.709428 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.649658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.011923 Printed all double excitations greater than 0.199644 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2924943928 7.9591773026 2 0.4078753779 11.0988536176 3 0.7246226383 19.7179850171 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.397826049773414 @@ 7 2 -192.282445064712704 @@ 7 3 -191.965697804339726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2957 % Double Excitation Contribution (+/-): 0.1650 % / 0.5393 % ||T1||/||T2|| : 11.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973040 | | 1 7 | 2 1 | 57 | | -0.203652 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.019879 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019633 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028204 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.2428 % / 0.7309 % ||T1||/||T2|| : 10.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.973246 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.027592 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031579 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029789 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024671 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033338 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1743 % Double Excitation Contribution (+/-): 13.3745 % / 86.4513 % ||T1||/||T2|| : 0.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.038824 | | 3 5 | 1 2 | 46 | | 0.011151 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.358981 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.527369 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.726554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008349 Printed all double excitations greater than 0.199826 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.2383933279 6.4870124380 2 0.2434389007 6.6243094581 3 0.8418276296 22.9072950680 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.451927114725208 @@ 8 2 -192.446881541921016 @@ 8 3 -191.848492812990997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4414 % Double Excitation Contribution : 2.5586 % ||T1||/||T2|| : 6.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697518 | | 3 6 | 1 1 | 30 | | 0.697518 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.049921 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.059153 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049921 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6728 % Double Excitation Contribution : 2.3272 % ||T1||/||T2|| : 6.4784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698284 | | 3 6 | 1 1 | 30 | | -0.698284 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045627 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059258 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045627 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0340 % Double Excitation Contribution : 99.9660 % ||T1||/||T2|| : 0.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.012813 | | 3 6 | 1 1 | 30 | | 0.012813 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.686821 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.686849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.003691 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.2213388853 6.0229374495 2 0.2451639100 6.6712493505 3 0.8026316006 21.8407168640 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.468981557269160 @@ 8 2 -192.445156532564852 @@ 8 3 -191.887688841967474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1231 % / 0.4994 % ||T1||/||T2|| : 12.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.704122 | | 3 6 | 1 1 | 30 | | 0.704122 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023603 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026038 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023603 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.1362 % / 0.5693 % ||T1||/||T2|| : 11.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.704073 | | 3 6 | 1 1 | 30 | | 0.704073 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025514 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025947 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025514 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0737 % Double Excitation Contribution (+/-): 84.3948 % / 15.5315 % ||T1||/||T2|| : 0.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.018945 | | 3 6 | 1 1 | 30 | | 0.018945 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.898967 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.228644 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.228644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.005428 Printed all double excitations greater than 0.199926 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -192.6903204426044169 Iter. 1: Coupled cluster CC3 energy : -192.7000209990607402 Iter. 2: Coupled cluster CC3 energy : -192.6998535368692842 Iter. 3: Coupled cluster CC3 energy : -192.7001757425547055 Iter. 4: Coupled cluster CC3 energy : -192.7002064586119729 Iter. 5: Coupled cluster CC3 energy : -192.7001827589012635 Iter. 6: Coupled cluster CC3 energy : -192.7001876227911339 Iter. 7: Coupled cluster CC3 energy : -192.7001874344948362 Iter. 8: Coupled cluster CC3 energy : -192.7001872692727034 Iter. 9: Coupled cluster CC3 energy : -192.7001873048896528 Iter. 10: Coupled cluster CC3 energy : -192.7001872978615040 CC3 energy converged to within 0.10D-07 is -192.700187297862 Final 2-norm of the CC vector function: 3.75351986D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6903204426 Total CC3 energy: -192.7001872979 +--------------------------------------------+ ! 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: 20587 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= 0.751975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4913938075 13.3715056943 2 0.5357391334 14.5782033951 3 0.5879227889 15.9981928936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.208793490362098 @@ 1 2 -192.164448164465711 @@ 1 3 -192.112264508994713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0537 % Double Excitation Contribution : 99.9463 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.016058 | | 7 7 | 1 1 | 89 | | -0.016058 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.366645 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.366645 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.822642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.004634 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5304 % Double Excitation Contribution : 97.4696 % ||T1||/||T2|| : 0.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.112247 | | 7 7 | 1 1 | 89 | | 0.112247 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533306 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533306 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276737 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.249607 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276737 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.249607 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.224523 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.224523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.031814 Printed all double excitations greater than 0.197453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2067 % Double Excitation Contribution : 98.7933 % ||T1||/||T2|| : 0.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.075422 | | 7 7 | 1 1 | 89 | | -0.075422 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.405915 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.467816 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.405915 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.269296 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.234040 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.269296 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.234040 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.256824 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.256824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.021970 Printed all double excitations greater than 0.198790 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= 0.587923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499162 13.582877 2 0.543016 14.776229 3 0.596233 16.224331 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= 0.596233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498791 13.572800 2 0.542671 14.766834 3 0.595839 16.213595 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= 0.595839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498808 13.573260 2 0.542687 14.767264 3 0.595856 16.214076 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.104330941957130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0619 % Double Excitation Contribution : 99.9381 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.017262 | | 7 7 | 1 1 | 89 | | -0.017262 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370437 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370437 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.818535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.004975 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6579 % Double Excitation Contribution : 97.3421 % ||T1||/||T2|| : 0.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.115045 | | 7 7 | 1 1 | 89 | | 0.115045 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533211 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533211 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276393 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250071 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276393 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250071 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222752 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.032606 Printed all double excitations greater than 0.197324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2176 % Double Excitation Contribution : 98.7824 % ||T1||/||T2|| : 0.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.075759 | | 7 7 | 1 1 | 89 | | -0.075759 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.397354 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.439114 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.397354 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276790 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.239494 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.276790 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.239494 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.273514 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.273514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.022069 Printed all double excitations greater than 0.198779 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= 0.542687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501142 13.636756 2 0.544875 14.826795 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= 0.544875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501054 13.634374 2 0.544790 14.824498 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.155397007464188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0645 % Double Excitation Contribution : 99.9355 % ||T1||/||T2|| : 0.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.017629 | | 7 7 | 1 1 | 89 | | -0.017629 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.371538 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.371538 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.817298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.005079 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6964 % Double Excitation Contribution : 97.3036 % ||T1||/||T2|| : 0.1665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.115876 | | 7 7 | 1 1 | 89 | | 0.115876 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533168 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533168 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276286 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250193 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276286 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250193 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222278 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032842 Printed all double excitations greater than 0.197285 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502904 13.684705 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502832 13.682749 Converged root to diff. 0.000072 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.197355523563914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0666 % Double Excitation Contribution : 99.9334 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.017917 | | 7 7 | 1 1 | 89 | | -0.017917 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.372390 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.372390 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.816335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.005161 Printed all double excitations greater than 0.199933 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 0.698749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5099832814 13.8773510096 2 0.5146839020 14.0052614038 3 0.5509284565 14.9915259020 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.190204016505305 @@ 1 2 -192.185503395870001 @@ 1 3 -192.149258841360592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3477 % Double Excitation Contribution (+/-): 0.0037 % / 99.6486 % ||T1||/||T2|| : 0.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.041581 | | 7 7 | 1 1 | 89 | | 0.041581 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.011793 Printed all double excitations greater than 0.199652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2517 % Double Excitation Contribution (+/-): 95.6111 % / 0.1372 % ||T1||/||T2|| : 0.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.144857 | | 7 7 | 1 1 | 89 | | -0.144857 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.973875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.041239 Printed all double excitations greater than 0.195702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4220 % Double Excitation Contribution (+/-): 0.1303 % / 92.4477 % ||T1||/||T2|| : 0.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.192228 | | 7 7 | 1 1 | 89 | | 0.192228 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.956135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.054487 Printed all double excitations greater than 0.192435 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= 0.550928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516716 14.060553 2 0.522787 14.225760 3 0.558400 15.194849 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= 0.558400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516392 14.051750 2 0.522400 14.215219 3 0.558043 15.185121 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= 0.558043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516408 14.052172 2 0.522418 14.215709 3 0.558059 15.185565 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.142128052197762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3540 % Double Excitation Contribution (+/-): 0.0037 % / 99.6424 % ||T1||/||T2|| : 0.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.041957 | | 7 7 | 1 1 | 89 | | 0.041957 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011899 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6056 % Double Excitation Contribution (+/-): 95.2561 % / 0.1384 % ||T1||/||T2|| : 0.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.150766 | | 7 7 | 1 1 | 89 | | -0.150766 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.042921 Printed all double excitations greater than 0.195340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9521 % Double Excitation Contribution (+/-): 0.1316 % / 91.9164 % ||T1||/||T2|| : 0.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.198978 | | 7 7 | 1 1 | 89 | | 0.198978 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.953295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056399 Printed all double excitations greater than 0.191883 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= 0.522418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517934 14.093693 2 0.524246 14.265459 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= 0.524246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517856 14.091589 2 0.524156 14.263018 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.176031016978442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3558 % Double Excitation Contribution (+/-): 0.0037 % / 99.6405 % ||T1||/||T2|| : 0.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.042067 | | 7 7 | 1 1 | 89 | | 0.042067 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011930 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6970 % Double Excitation Contribution (+/-): 95.1644 % / 0.1387 % ||T1||/||T2|| : 0.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.152255 | | 7 7 | 1 1 | 89 | | -0.152255 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.043345 Printed all double excitations greater than 0.195247 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518127 14.098953 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518116 14.098643 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.182071701077774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3564 % Double Excitation Contribution (+/-): 0.0037 % / 99.6399 % ||T1||/||T2|| : 0.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.042101 | | 7 7 | 1 1 | 89 | | 0.042101 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011940 Printed all double excitations greater than 0.199643 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.852126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2689999179 7.3198601185 2 0.5638030557 15.3418615663 3 0.6682583207 18.1842339169 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.431187379957152 @@ 2 2 -192.136384242200705 @@ 2 3 -192.031928977132225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1110 % Double Excitation Contribution : 4.8890 % ||T1||/||T2|| : 4.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.973478 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.118882 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090814 | | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.048470 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074378 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0545 % Double Excitation Contribution : 99.9455 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.022195 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.206026 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.271175 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.442941 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782092 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.234031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004668 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7904 % Double Excitation Contribution : 99.2096 % ||T1||/||T2|| : 0.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.069114 | | 5 6 | 2 1 | 53 | | 0.055162 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.243596 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.668348 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.420282 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.373863 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.329840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.017781 Printed all double excitations greater than 0.199208 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= 0.668258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268762 7.313381 2 0.574163 15.623775 3 0.677759 18.442749 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= 0.677759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268772 7.313653 2 0.573665 15.610208 3 0.677300 18.430274 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= 0.677300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268771 7.313629 2 0.573688 15.610852 3 0.677322 18.430874 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.022865134522846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.974105 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117950 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089823 | | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.047166 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072491 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution : 99.9557 % ||T1||/||T2|| : 0.0210 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 | | 0.004633 | | 5 6 | 1 1 | 52 | | 0.019803 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.207492 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.279801 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.433469 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782615 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.236959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.004209 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7811 % Double Excitation Contribution : 99.2189 % ||T1||/||T2|| : 0.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.067426 | | 5 6 | 2 1 | 53 | | 0.056388 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.242588 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.672388 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.422051 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.369651 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.326711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.017675 Printed all double excitations greater than 0.199217 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= 0.573688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268656 7.310503 2 0.578936 15.753654 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= 0.578936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268665 7.310738 2 0.578681 15.746719 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= 0.578681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268664 7.310725 2 0.578693 15.747043 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.121494088763683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2918 % Double Excitation Contribution : 4.7082 % ||T1||/||T2|| : 4.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.974418 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043435 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117451 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089297 | | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.046527 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.071561 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.056073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0399 % Double Excitation Contribution : 99.9601 % ||T1||/||T2|| : 0.0200 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 | | 0.004643 | | 5 6 | 1 1 | 52 | | 0.018680 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.208090 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.284024 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.428864 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782822 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.238299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003996 Printed all double excitations greater than 0.199960 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268378 7.302943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268378 7.302932 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.431809486829678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4405 % Double Excitation Contribution : 4.5595 % ||T1||/||T2|| : 4.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.975191 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043063 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.116186 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.087989 | | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.044961 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.069196 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.754478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2500983383 6.8055219738 2 0.5268129841 14.3353105160 3 0.5733088958 15.6005286339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.450088959559508 @@ 2 2 -192.173374313801844 @@ 2 3 -192.126878402086447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6641 % Double Excitation Contribution (+/-): 0.3419 % / 0.9940 % ||T1||/||T2|| : 8.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989599 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050691 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035896 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046475 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.023172 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.032096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution (+/-): 56.8986 % / 43.0818 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.012924 | | 5 6 | 2 1 | 53 | | 0.003786 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248843 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.456550 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.708145 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217677 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.341849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.002796 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6091 % Double Excitation Contribution (+/-): 42.0880 % / 57.3029 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.072437 | | 5 6 | 2 1 | 53 | | 0.026550 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.220242 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.527590 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.606968 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.199777 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.427879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.015608 Printed all double excitations greater than 0.199390 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= 0.573309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249816 6.797829 2 0.535005 14.558222 3 0.582049 15.838366 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= 0.582049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249845 6.798620 2 0.534634 14.548126 3 0.581653 15.827594 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= 0.581653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249843 6.798583 2 0.534651 14.548584 3 0.581671 15.828083 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.118515946738256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6971 % Double Excitation Contribution (+/-): 0.3321 % / 0.9708 % ||T1||/||T2|| : 8.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989775 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050227 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035433 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046036 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution (+/-): 55.4780 % / 44.5064 % ||T1||/||T2|| : 0.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.002517 | | 5 6 | 1 1 | 52 | | 0.011404 | | 5 6 | 2 1 | 53 | | 0.003588 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248353 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.464230 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.698198 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219209 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.348014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.002500 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5817 % Double Excitation Contribution (+/-): 43.4996 % / 55.9187 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.070176 | | 5 6 | 2 1 | 53 | | 0.027423 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227169 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.523294 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.615788 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.421918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.015254 Printed all double excitations greater than 0.199417 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= 0.534651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249759 6.796290 2 0.536619 14.602156 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= 0.536619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249766 6.796472 2 0.536538 14.599948 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.163649071573758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.3301 % / 0.9664 % ||T1||/||T2|| : 8.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989808 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050128 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035336 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045932 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0148 % Double Excitation Contribution (+/-): 55.1394 % / 44.8458 % ||T1||/||T2|| : 0.0122 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 | | 0.002496 | | 5 6 | 1 1 | 52 | | 0.011049 | | 5 6 | 2 1 | 53 | | 0.003539 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248116 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.466025 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.695849 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219620 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.349492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.002431 Printed all double excitations greater than 0.199985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249419 6.787026 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249418 6.787000 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.450769635595350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7433 % Double Excitation Contribution (+/-): 0.3186 % / 0.9380 % ||T1||/||T2|| : 8.8643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.990022 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049544 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034773 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045374 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022420 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.852126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2689999179 7.3198601190 2 0.5638030551 15.3418615523 3 0.6682583207 18.1842339152 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.431187379942202 @@ 3 2 -192.136384242714769 @@ 3 3 -192.031928977192905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1110 % Double Excitation Contribution : 4.8890 % ||T1||/||T2|| : 4.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.973478 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090814 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.118882 | | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.048470 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.059149 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0545 % Double Excitation Contribution : 99.9455 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.022195 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.206027 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.442938 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.271172 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782096 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.234030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004668 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7904 % Double Excitation Contribution : 99.2096 % ||T1||/||T2|| : 0.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.069114 | | 5 7 | 2 1 | 56 | | 0.055162 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.243601 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.420260 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.668371 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.373840 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.329835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.017781 Printed all double excitations greater than 0.199208 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= 0.668258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268762 7.313381 2 0.574163 15.623775 3 0.677759 18.442749 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= 0.677759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268772 7.313653 2 0.573665 15.610208 3 0.677300 18.430274 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= 0.677300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268771 7.313629 2 0.573688 15.610852 3 0.677322 18.430874 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.022865134567610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.974105 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089823 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117950 | | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.047166 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057069 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution : 99.9557 % ||T1||/||T2|| : 0.0210 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 | | 0.004633 | | 5 7 | 1 1 | 55 | | 0.019803 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.207492 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.433469 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.279801 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782615 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.236959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.004209 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7811 % Double Excitation Contribution : 99.2189 % ||T1||/||T2|| : 0.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.067426 | | 5 7 | 2 1 | 56 | | 0.056388 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.242593 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.422031 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.672409 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.369631 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.326706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.017675 Printed all double excitations greater than 0.199217 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= 0.573688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268656 7.310503 2 0.578936 15.753654 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= 0.578936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268665 7.310738 2 0.578681 15.746719 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= 0.578681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268664 7.310725 2 0.578693 15.747043 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.121494088776700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2918 % Double Excitation Contribution : 4.7082 % ||T1||/||T2|| : 4.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.974418 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043435 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089297 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117451 | | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.046527 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.056073 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.071561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0399 % Double Excitation Contribution : 99.9601 % ||T1||/||T2|| : 0.0200 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 | | 0.004643 | | 5 7 | 1 1 | 55 | | 0.018680 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.208090 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.428864 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.284024 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782822 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.238299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003996 Printed all double excitations greater than 0.199960 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268378 7.302943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268378 7.302932 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.431809486829508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4405 % Double Excitation Contribution : 4.5595 % ||T1||/||T2|| : 4.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.975191 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043063 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.087989 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.116186 | | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.044961 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053616 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.069196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.754478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2500983404 6.8055220322 2 0.5268129816 14.3353104482 3 0.5733088908 15.6005284974 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.450088957413982 @@ 3 2 -192.173374316293319 @@ 3 3 -192.126878407104186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6641 % Double Excitation Contribution (+/-): 0.3419 % / 0.9940 % ||T1||/||T2|| : 8.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989599 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046475 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050691 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035896 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.032094 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.023172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution (+/-): 56.8986 % / 43.0818 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | -0.012924 | | 5 7 | 2 1 | 56 | | -0.003788 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.217811 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.456414 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.708144 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.341987 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.002796 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6090 % Double Excitation Contribution (+/-): 42.0880 % / 57.3030 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | -0.072436 | | 5 7 | 2 1 | 56 | | -0.026550 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.199648 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.527717 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.606969 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.427752 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.220240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.015608 Printed all double excitations greater than 0.199390 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= 0.573309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249816 6.797829 2 0.535005 14.558222 3 0.582049 15.838366 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= 0.582049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249845 6.798620 2 0.534634 14.548126 3 0.581653 15.827594 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= 0.581653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249843 6.798582 2 0.534651 14.548584 3 0.581671 15.828083 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.118515950174213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6971 % Double Excitation Contribution (+/-): 0.3321 % / 0.9708 % ||T1||/||T2|| : 8.7036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989775 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046037 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050227 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035432 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution (+/-): 55.4780 % / 44.5064 % ||T1||/||T2|| : 0.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.002517 | | 5 7 | 1 1 | 55 | | -0.011404 | | 5 7 | 2 1 | 56 | | -0.003588 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219277 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.464163 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.698198 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.348078 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.002500 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5817 % Double Excitation Contribution (+/-): 43.4997 % / 55.9186 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | -0.070177 | | 5 7 | 2 1 | 56 | | -0.027423 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.523591 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.615789 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.421611 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.015254 Printed all double excitations greater than 0.199417 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= 0.534651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249759 6.796290 2 0.536619 14.602156 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= 0.536619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249766 6.796471 2 0.536538 14.599948 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.163649072700252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.3301 % / 0.9664 % ||T1||/||T2|| : 8.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989808 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045933 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050128 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035336 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0148 % Double Excitation Contribution (+/-): 55.1395 % / 44.8458 % ||T1||/||T2|| : 0.0122 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 | | -0.002496 | | 5 7 | 1 1 | 55 | | -0.011050 | | 5 7 | 2 1 | 56 | | -0.003539 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219636 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.466008 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.695850 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.349509 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.002431 Printed all double excitations greater than 0.199985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249419 6.787026 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249418 6.787000 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.450769636384024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7433 % Double Excitation Contribution (+/-): 0.3186 % / 0.9380 % ||T1||/||T2|| : 8.8643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.990022 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045374 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049544 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034773 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022420 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 0.751975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5357388645 14.5781960770 2 0.5793787280 15.7656971702 3 0.6186052537 16.8331052318 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.164448433401986 @@ 4 2 -192.120808569880836 @@ 4 3 -192.081582044197461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3797 % Double Excitation Contribution : 98.6203 % ||T1||/||T2|| : 0.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.082884 | | 7 6 | 1 1 | 30 | | -0.082884 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408666 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.227991 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.559599 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.559599 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.227991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.023492 Printed all double excitations greater than 0.198616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9525 % Double Excitation Contribution : 97.0475 % ||T1||/||T2|| : 0.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.121288 | | 7 6 | 1 1 | 30 | | -0.121288 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488639 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488639 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488639 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.034366 Printed all double excitations greater than 0.197025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1751 % Double Excitation Contribution : 98.8249 % ||T1||/||T2|| : 0.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.076543 | | 7 6 | 1 1 | 30 | | -0.076543 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.209353 | | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.334468 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.623769 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.623769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.021680 Printed all double excitations greater than 0.198821 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= 0.618605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541722 14.741011 2 0.585879 15.942574 3 0.624574 16.995515 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= 0.624574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541467 14.734065 2 0.585601 15.935023 3 0.624320 16.988600 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= 0.624320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541478 14.734362 2 0.585613 15.935345 3 0.624330 16.988894 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.075856895243135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4373 % Double Excitation Contribution : 98.5627 % ||T1||/||T2|| : 0.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.084598 | | 7 6 | 1 1 | 30 | | -0.084598 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408487 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229109 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558713 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558713 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.023977 Printed all double excitations greater than 0.198558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1414 % Double Excitation Contribution : 96.8586 % ||T1||/||T2|| : 0.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.125111 | | 7 6 | 1 1 | 30 | | -0.125111 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488105 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488105 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488105 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.035448 Printed all double excitations greater than 0.196833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2995 % Double Excitation Contribution : 98.7005 % ||T1||/||T2|| : 0.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.080497 | | 7 6 | 1 1 | 30 | | -0.080497 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.327685 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.628060 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.628060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.022799 Printed all double excitations greater than 0.198696 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= 0.585613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543114 14.778873 2 0.587385 15.983550 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= 0.587385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543040 14.776861 2 0.587304 15.981368 Converged root to diff. 0.000080 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.112882812331293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4520 % Double Excitation Contribution : 98.5480 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.085031 | | 7 6 | 1 1 | 30 | | -0.085031 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408491 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229244 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558512 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558512 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.024100 Printed all double excitations greater than 0.198543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1918 % Double Excitation Contribution : 96.8082 % ||T1||/||T2|| : 0.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.126110 | | 7 6 | 1 1 | 30 | | -0.126110 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.487960 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487960 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.487960 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.487960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.035731 Printed all double excitations greater than 0.196782 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544862 14.826439 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544788 14.824429 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.155399524707292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4727 % Double Excitation Contribution : 98.5273 % ||T1||/||T2|| : 0.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.085637 | | 7 6 | 1 1 | 30 | | -0.085637 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408327 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229723 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558240 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558240 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.024271 Printed all double excitations greater than 0.198522 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.698750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5016228053 13.6498508840 2 0.5099832785 13.8773509314 3 0.5509284532 14.9915258132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.198564492542829 @@ 4 2 -192.190204019381042 @@ 4 3 -192.149258844626161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2109 % Double Excitation Contribution (+/-): 0.0823 % / 97.7068 % ||T1||/||T2|| : 0.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.104847 | | 7 6 | 1 1 | 30 | | -0.104847 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444621 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.576325 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.576325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.029738 Printed all double excitations greater than 0.197777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3477 % Double Excitation Contribution (+/-): 0.0037 % / 99.6486 % ||T1||/||T2|| : 0.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.041581 | | 7 6 | 1 1 | 30 | | -0.041581 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.495731 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.494878 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.494878 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.495731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.011793 Printed all double excitations greater than 0.199652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4220 % Double Excitation Contribution (+/-): 0.1303 % / 92.4477 % ||T1||/||T2|| : 0.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.192228 | | 7 6 | 1 1 | 30 | | -0.192228 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.482976 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.473159 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.473159 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.482976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.054487 Printed all double excitations greater than 0.192435 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= 0.550928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508446 13.835517 2 0.516716 14.060553 3 0.558400 15.194849 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= 0.558400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508120 13.826655 2 0.516392 14.051750 3 0.558043 15.185121 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= 0.558043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508136 13.827077 2 0.516408 14.052172 3 0.558059 15.185565 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.142128052192930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2839 % Double Excitation Contribution (+/-): 0.0837 % / 97.6324 % ||T1||/||T2|| : 0.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.106568 | | 7 6 | 1 1 | 30 | | -0.106568 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444884 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575286 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.030225 Printed all double excitations greater than 0.197703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3540 % Double Excitation Contribution (+/-): 0.0037 % / 99.6424 % ||T1||/||T2|| : 0.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.041957 | | 7 6 | 1 1 | 30 | | -0.041957 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.496990 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493471 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493471 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.496990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011899 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9521 % Double Excitation Contribution (+/-): 0.1316 % / 91.9164 % ||T1||/||T2|| : 0.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.198978 | | 7 6 | 1 1 | 30 | | -0.198978 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.480520 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.472775 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.472775 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.480520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056399 Printed all double excitations greater than 0.191883 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= 0.516408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509937 13.876079 2 0.518189 14.100636 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= 0.518189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509861 13.874036 2 0.518114 14.098595 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.182073467061855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3036 % Double Excitation Contribution (+/-): 0.0839 % / 97.6125 % ||T1||/||T2|| : 0.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.107027 | | 7 6 | 1 1 | 30 | | -0.107027 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444913 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575063 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.030355 Printed all double excitations greater than 0.197683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3576 % Double Excitation Contribution (+/-): 0.0037 % / 99.6387 % ||T1||/||T2|| : 0.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.042171 | | 7 6 | 1 1 | 30 | | -0.042171 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.497066 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493343 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493343 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.497066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011960 Printed all double excitations greater than 0.199642 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510212 13.883586 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510198 13.883185 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.189989607203472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3049 % Double Excitation Contribution (+/-): 0.0839 % / 97.6112 % ||T1||/||T2|| : 0.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.107058 | | 7 6 | 1 1 | 30 | | -0.107058 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444916 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575043 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.030364 Printed all double excitations greater than 0.197682 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 0.881138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2394736002 6.5164081431 2 0.2791982011 7.5973695203 3 0.6474817988 17.6188759973 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.460713697665796 @@ 5 2 -192.420989096780460 @@ 5 3 -192.052705499016270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7955 % Double Excitation Contribution : 3.2045 % ||T1||/||T2|| : 5.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.695196 | | 3 7 | 1 1 | 90 | | 0.695196 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037402 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.088316 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037402 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.088316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3886 % Double Excitation Contribution : 3.6114 % ||T1||/||T2|| : 5.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693086 | | 3 7 | 1 1 | 90 | | 0.693085 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.060714 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.087240 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.060714 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0588 % Double Excitation Contribution : 99.9412 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.016759 | | 3 7 | 1 1 | 90 | | 0.016759 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.575248 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.389080 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.575248 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.389080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.004848 Printed all double excitations greater than 0.199941 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= 0.647482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239224 6.509605 2 0.278637 7.582095 3 0.661556 18.001867 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= 0.661556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239236 6.509943 2 0.278664 7.582831 3 0.660779 17.980724 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= 0.660779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239235 6.509920 2 0.278662 7.582780 3 0.660823 17.981897 Converged root to diff. -0.000043 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.039364712577139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8373 % Double Excitation Contribution : 3.1627 % ||T1||/||T2|| : 5.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.695347 | | 3 7 | 1 1 | 90 | | 0.695347 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037002 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.087697 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037002 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4502 % Double Excitation Contribution : 3.5498 % ||T1||/||T2|| : 5.2125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693307 | | 3 7 | 1 1 | 90 | | 0.693307 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.059842 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.086438 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.059842 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution : 99.9490 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.015569 | | 3 7 | 1 1 | 90 | | 0.015569 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.574128 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.390005 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.574128 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.390005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.004518 Printed all double excitations greater than 0.199949 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= 0.278662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238931 6.501652 2 0.278029 7.565552 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= 0.278029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238931 6.501638 2 0.278028 7.565524 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.422159399875198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8961 % Double Excitation Contribution : 3.1039 % ||T1||/||T2|| : 5.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.695558 | | 3 7 | 1 1 | 90 | | 0.695558 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036446 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086797 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036446 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5330 % Double Excitation Contribution : 3.4670 % ||T1||/||T2|| : 5.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693604 | | 3 7 | 1 1 | 90 | | 0.693604 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.058689 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.085324 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.058689 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.085324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.037240 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238908 6.501014 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.461279404685484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9008 % Double Excitation Contribution : 3.0992 % ||T1||/||T2|| : 5.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.695575 | | 3 7 | 1 1 | 90 | | 0.695575 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036403 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086725 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036403 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035209 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 0.834672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1956915805 5.3250387838 2 0.2236006173 6.0844823072 3 0.6089024883 16.5690795560 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.504495717354928 @@ 5 2 -192.476586680553481 @@ 5 3 -192.091284809544476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3311 % Double Excitation Contribution (+/-): 0.2185 % / 0.4503 % ||T1||/||T2|| : 12.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702651 | | 3 7 | 1 1 | 90 | | 0.702645 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.025007 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018907 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025164 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018913 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025153 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.025007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2346 % Double Excitation Contribution (+/-): 0.1445 % / 0.6209 % ||T1||/||T2|| : 11.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.703607 | | 3 7 | 1 1 | 90 | | 0.703606 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032523 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025328 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032522 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0398 % Double Excitation Contribution (+/-): 0.0359 % / 99.9243 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.014000 | | 3 7 | 1 1 | 90 | | 0.013999 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.694159 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.694157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.003991 Printed all double excitations greater than 0.199960 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= 0.608902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195273 5.313653 2 0.223267 6.075395 3 0.621756 16.918849 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= 0.621756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195303 5.314458 2 0.223293 6.076107 3 0.621084 16.900543 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= 0.621084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195301 5.314415 2 0.223291 6.076070 3 0.621119 16.901505 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.079068402697828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.2150 % / 0.4455 % ||T1||/||T2|| : 12.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702677 | | 3 7 | 1 1 | 90 | | 0.702676 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024696 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018718 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024969 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018718 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024969 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2438 % Double Excitation Contribution (+/-): 0.1430 % / 0.6131 % ||T1||/||T2|| : 11.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.703639 | | 3 7 | 1 1 | 90 | | 0.703640 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032197 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025138 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032197 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0365 % Double Excitation Contribution (+/-): 0.0370 % / 99.9265 % ||T1||/||T2|| : 0.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.013403 | | 3 7 | 1 1 | 90 | | 0.013403 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693571 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.003823 Printed all double excitations greater than 0.199963 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= 0.223291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194748 5.299370 2 0.222849 6.064029 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= 0.222849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194748 5.299350 2 0.222848 6.064010 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.477339018719221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3509 % Double Excitation Contribution (+/-): 0.2101 % / 0.4389 % ||T1||/||T2|| : 12.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702716 | | 3 7 | 1 1 | 90 | | 0.702716 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2570 % Double Excitation Contribution (+/-): 0.1411 % / 0.6019 % ||T1||/||T2|| : 11.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.703687 | | 3 7 | 1 1 | 90 | | 0.703687 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031717 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024859 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031717 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017240 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194700 5.298067 Converged root to diff. 0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.505486894079667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3509 % Double Excitation Contribution (+/-): 0.2101 % / 0.4389 % ||T1||/||T2|| : 12.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702716 | | 3 7 | 1 1 | 90 | | 0.702716 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016113 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.749182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193554136 8.6901028594 2 0.4121779484 11.2159325168 3 0.5478159471 14.9068302124 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.380831884245083 @@ 6 2 -192.288009349459202 @@ 6 3 -192.152371350780385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3367 % Double Excitation Contribution : 4.6633 % ||T1||/||T2|| : 4.5215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.950999 | | 1 6 | 2 1 | 54 | | -0.216783 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.067032 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.110196 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043500 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085908 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060996 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.047719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5236 % Double Excitation Contribution : 6.4764 % ||T1||/||T2|| : 3.8001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.946792 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.132985 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.132252 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100784 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.074108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193415 Printed all double excitations greater than 0.050898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7109 % Double Excitation Contribution : 99.2891 % ||T1||/||T2|| : 0.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.075771 | | 1 6 | 2 1 | 54 | | -0.034980 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.604495 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.758853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.016863 Printed all double excitations greater than 0.199288 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= 0.547816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319415 8.691711 2 0.412624 11.228081 3 0.560335 15.247504 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= 0.560335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319411 8.691606 2 0.412601 11.227456 3 0.559617 15.227957 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= 0.559617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319411 8.691604 2 0.412601 11.227455 3 0.559656 15.229004 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.140531691093969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5219 % Double Excitation Contribution : 4.4781 % ||T1||/||T2|| : 4.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.951347 | | 1 6 | 2 1 | 54 | | -0.219487 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.063526 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.105324 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043157 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085659 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060582 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.045819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9465 % Double Excitation Contribution : 6.0535 % ||T1||/||T2|| : 3.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.193876 | | 1 6 | 2 1 | 54 | | 0.947970 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.123747 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.125484 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100263 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6531 % Double Excitation Contribution : 99.3469 % ||T1||/||T2|| : 0.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.076157 | | 1 6 | 2 1 | 54 | | -0.024506 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.615007 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.750257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.016163 Printed all double excitations greater than 0.199346 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= 0.412601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319445 8.692552 2 0.412843 11.234027 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= 0.412843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319445 8.692553 2 0.412843 11.234026 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.287344442939741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6363 % Double Excitation Contribution : 4.3637 % ||T1||/||T2|| : 4.6815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.951554 | | 1 6 | 2 1 | 54 | | -0.221182 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.061334 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.102244 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042929 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085461 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060293 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.044610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1985 % Double Excitation Contribution : 5.8015 % ||T1||/||T2|| : 4.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.197042 | | 1 6 | 2 1 | 54 | | 0.948640 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.118105 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.121182 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099887 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048173 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319464 8.693054 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.380723422880777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6989 % Double Excitation Contribution : 4.3011 % ||T1||/||T2|| : 4.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.951667 | | 1 6 | 2 1 | 54 | | -0.222103 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060153 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.100532 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042785 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085349 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060125 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.043895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.724623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2925228174 7.9599507747 2 0.4045786359 11.0091447059 3 0.5296203793 14.4117036276 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.407664480451331 @@ 6 2 -192.295608661912524 @@ 6 3 -192.170566918523519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9900 % Double Excitation Contribution (+/-): 0.2132 % / 0.7969 % ||T1||/||T2|| : 9.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973892 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.037651 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038042 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023246 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031846 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.024701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7259 % Double Excitation Contribution (+/-): 0.6946 % / 1.5795 % ||T1||/||T2|| : 6.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.971324 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.072448 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.062304 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043501 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038454 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.070088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4518 % Double Excitation Contribution (+/-): 20.7947 % / 77.7535 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.104954 | | 1 6 | 2 1 | 54 | | 0.058091 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.460493 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.450794 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.713164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.024098 Printed all double excitations greater than 0.198543 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= 0.529620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292451 7.958005 2 0.404986 11.020229 3 0.540764 14.714924 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= 0.540764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292464 7.958342 2 0.404967 11.019713 3 0.540172 14.698824 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= 0.540172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292463 7.958319 2 0.404966 11.019685 3 0.540203 14.699683 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.159983886666595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.2089 % / 0.7710 % ||T1||/||T2|| : 10.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973809 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035797 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037748 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022992 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031699 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.023470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9212 % Double Excitation Contribution (+/-): 0.6165 % / 1.4624 % ||T1||/||T2|| : 6.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.971757 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.067584 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.058825 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043303 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038226 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.064414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2046 % Double Excitation Contribution (+/-): 19.3312 % / 79.4641 % ||T1||/||T2|| : 0.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.098397 | | 1 6 | 2 1 | 54 | | 0.047372 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.463656 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.434416 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.721133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.021951 Printed all double excitations greater than 0.198792 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= 0.404966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292412 7.956927 2 0.405180 11.025501 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= 0.405180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292412 7.956935 2 0.405180 11.025511 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.295007205948167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2063 % / 0.7566 % ||T1||/||T2|| : 10.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973751 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.034739 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037568 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022836 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031598 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0295 % Double Excitation Contribution (+/-): 0.5760 % / 1.3945 % ||T1||/||T2|| : 7.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.971980 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.064686 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.056636 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043168 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038077 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.061299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028075 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292376 7.955943 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.407811758757816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0496 % Double Excitation Contribution (+/-): 0.2045 % / 0.7459 % ||T1||/||T2|| : 10.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973745 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.033939 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037450 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022734 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031555 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019498 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.749182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193554136 8.6901028594 2 0.4121779484 11.2159325168 3 0.5478159471 14.9068302122 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.380831884245111 @@ 7 2 -192.288009349459230 @@ 7 3 -192.152371350787377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3367 % Double Excitation Contribution : 4.6633 % ||T1||/||T2|| : 4.5215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.950999 | | 1 7 | 2 1 | 57 | | -0.216783 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.067032 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.110196 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043500 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060996 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085908 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.047719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5236 % Double Excitation Contribution : 6.4764 % ||T1||/||T2|| : 3.8001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.946792 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.132985 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.132252 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.074108 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193415 Printed all double excitations greater than 0.050898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7109 % Double Excitation Contribution : 99.2891 % ||T1||/||T2|| : 0.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.075771 | | 1 7 | 2 1 | 57 | | -0.034980 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.604495 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.758853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.016863 Printed all double excitations greater than 0.199288 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= 0.547816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319415 8.691711 2 0.412624 11.228081 3 0.560335 15.247504 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= 0.560335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319411 8.691606 2 0.412601 11.227456 3 0.559617 15.227957 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= 0.559617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319411 8.691604 2 0.412601 11.227455 3 0.559656 15.229004 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.140531691093940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5219 % Double Excitation Contribution : 4.4781 % ||T1||/||T2|| : 4.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.951347 | | 1 7 | 2 1 | 57 | | -0.219487 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.063526 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.105324 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043157 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060582 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085659 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.045819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9465 % Double Excitation Contribution : 6.0535 % ||T1||/||T2|| : 3.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.193876 | | 1 7 | 2 1 | 57 | | 0.947970 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.123747 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.125484 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073734 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6531 % Double Excitation Contribution : 99.3469 % ||T1||/||T2|| : 0.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.076157 | | 1 7 | 2 1 | 57 | | -0.024506 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.615007 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.750257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.016163 Printed all double excitations greater than 0.199346 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= 0.412601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319445 8.692552 2 0.412843 11.234027 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= 0.412843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319445 8.692553 2 0.412843 11.234026 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.287344442939741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6363 % Double Excitation Contribution : 4.3637 % ||T1||/||T2|| : 4.6815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.951554 | | 1 7 | 2 1 | 57 | | -0.221182 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.061334 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.102244 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042929 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060293 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085461 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.044610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1985 % Double Excitation Contribution : 5.8015 % ||T1||/||T2|| : 4.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.197042 | | 1 7 | 2 1 | 57 | | 0.948640 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.118105 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.121182 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073443 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048173 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319464 8.693054 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.380723422880777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6989 % Double Excitation Contribution : 4.3011 % ||T1||/||T2|| : 4.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.951667 | | 1 7 | 2 1 | 57 | | -0.222103 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060153 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.100532 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042785 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060125 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085349 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.724623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2925228174 7.9599507757 2 0.4045786359 11.0091447058 3 0.5296203793 14.4117036275 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.407664480416344 @@ 7 2 -192.295608661917527 @@ 7 3 -192.170566918527868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9900 % Double Excitation Contribution (+/-): 0.2132 % / 0.7969 % ||T1||/||T2|| : 9.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973892 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.037650 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023246 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031846 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038042 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.024701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7259 % Double Excitation Contribution (+/-): 0.6946 % / 1.5795 % ||T1||/||T2|| : 6.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.971324 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.070088 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.072448 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.062304 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038454 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4518 % Double Excitation Contribution (+/-): 20.7947 % / 77.7535 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.104954 | | 1 7 | 2 1 | 57 | | 0.058091 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.450794 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.460468 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.713189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.024098 Printed all double excitations greater than 0.198543 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= 0.529620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292451 7.958005 2 0.404986 11.020229 3 0.540764 14.714924 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= 0.540764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292464 7.958342 2 0.404967 11.019713 3 0.540172 14.698824 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= 0.540172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292463 7.958319 2 0.404966 11.019685 3 0.540203 14.699683 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.159983886682113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.2089 % / 0.7710 % ||T1||/||T2|| : 10.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973809 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035797 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022992 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031699 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037748 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.023470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9212 % Double Excitation Contribution (+/-): 0.6165 % / 1.4624 % ||T1||/||T2|| : 6.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.971757 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.064414 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.067585 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.058824 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038226 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2046 % Double Excitation Contribution (+/-): 19.3312 % / 79.4641 % ||T1||/||T2|| : 0.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.098397 | | 1 7 | 2 1 | 57 | | 0.047372 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.434416 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.463647 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.721142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.021951 Printed all double excitations greater than 0.198792 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= 0.404966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292412 7.956927 2 0.405180 11.025501 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= 0.405180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292412 7.956935 2 0.405180 11.025511 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.295007205660596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2063 % / 0.7566 % ||T1||/||T2|| : 10.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973751 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.034739 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022836 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031598 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037568 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0295 % Double Excitation Contribution (+/-): 0.5760 % / 1.3945 % ||T1||/||T2|| : 7.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.971980 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.061299 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.064686 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.056636 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038077 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028075 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292376 7.955943 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.407811758715098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0496 % Double Excitation Contribution (+/-): 0.2045 % / 0.7459 % ||T1||/||T2|| : 10.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973745 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.033939 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022734 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031555 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037450 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019498 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 0.841828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2394274473 6.5151522577 2 0.2448115354 6.6616607493 3 0.6143628343 16.7176631280 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.460759850605172 @@ 8 2 -192.455375762443936 @@ 8 3 -192.085824463578064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8034 % Double Excitation Contribution : 3.1966 % ||T1||/||T2|| : 5.5031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695225 | | 3 6 | 1 1 | 30 | | 0.695225 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057736 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067791 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057736 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1139 % Double Excitation Contribution : 2.8861 % ||T1||/||T2|| : 5.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696274 | | 3 6 | 1 1 | 30 | | -0.696274 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.053375 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.068357 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053375 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.068357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1151 % Double Excitation Contribution : 99.8849 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.023842 | | 3 6 | 1 1 | 30 | | 0.023842 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.695065 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.695065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.006785 Printed all double excitations greater than 0.199885 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= 0.614363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239193 6.508767 2 0.244554 6.654654 3 0.630443 17.155222 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= 0.630443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239206 6.509131 2 0.244569 6.655068 3 0.629404 17.126941 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= 0.629404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239205 6.509100 2 0.244568 6.655034 3 0.629471 17.128775 Converged root to diff. -0.000067 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.070716363094959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8428 % Double Excitation Contribution : 3.1572 % ||T1||/||T2|| : 5.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695366 | | 3 6 | 1 1 | 30 | | 0.695366 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057285 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067281 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057285 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1472 % Double Excitation Contribution : 2.8528 % ||T1||/||T2|| : 5.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696393 | | 3 6 | 1 1 | 30 | | -0.696393 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052903 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067828 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052903 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1044 % Double Excitation Contribution : 99.8956 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.022701 | | 3 6 | 1 1 | 30 | | 0.022701 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.694167 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.694167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.006464 Printed all double excitations greater than 0.199896 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= 0.244568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238909 6.501051 2 0.244242 6.646157 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= 0.244242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238909 6.501044 2 0.244241 6.646149 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.455945801137915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution : 3.0994 % ||T1||/||T2|| : 5.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695574 | | 3 6 | 1 1 | 30 | | 0.695574 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1965 % Double Excitation Contribution : 2.8035 % ||T1||/||T2|| : 5.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696571 | | 3 6 | 1 1 | 30 | | -0.696571 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052202 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067042 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052202 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033487 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238905 6.500929 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.461282560981601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution : 3.0994 % ||T1||/||T2|| : 5.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695574 | | 3 6 | 1 1 | 30 | | 0.695574 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.802632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235491297 6.0830812582 2 0.2464790057 6.7070349245 3 0.5902890008 16.0625807962 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.476638168157081 @@ 8 2 -192.453708292134792 @@ 8 3 -192.109898297043884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2360 % Double Excitation Contribution (+/-): 0.1442 % / 0.6198 % ||T1||/||T2|| : 11.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703611 | | 3 6 | 1 1 | 30 | | 0.703611 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027712 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030066 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027712 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1063 % Double Excitation Contribution (+/-): 0.1671 % / 0.7266 % ||T1||/||T2|| : 10.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.703398 | | 3 6 | 1 1 | 30 | | 0.703398 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029738 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030006 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029738 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2362 % Double Excitation Contribution (+/-): 92.5240 % / 7.2398 % ||T1||/||T2|| : 0.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.034212 | | 3 6 | 1 1 | 30 | | 0.034212 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.948058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.009720 Printed all double excitations greater than 0.199764 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= 0.590289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223243 6.074746 2 0.246257 6.700981 3 0.603827 16.430972 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= 0.603827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223270 6.075487 2 0.246281 6.701650 3 0.603031 16.409318 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= 0.603031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223268 6.075443 2 0.246280 6.701610 3 0.603078 16.410596 Converged root to diff. -0.000047 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.097108965500922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2446 % Double Excitation Contribution (+/-): 0.1429 % / 0.6125 % ||T1||/||T2|| : 11.4618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703642 | | 3 6 | 1 1 | 30 | | 0.703642 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027461 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029826 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027461 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1648 % / 0.7159 % ||T1||/||T2|| : 10.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.703445 | | 3 6 | 1 1 | 30 | | 0.703445 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029501 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029757 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029501 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2172 % Double Excitation Contribution (+/-): 92.0309 % / 7.7519 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.032797 | | 3 6 | 1 1 | 30 | | 0.032797 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.944815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.009321 Printed all double excitations greater than 0.199783 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= 0.246280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222870 6.064607 2 0.245981 6.693491 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= 0.245981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222870 6.064594 2 0.245981 6.693480 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.454206441921087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2563 % Double Excitation Contribution (+/-): 0.1412 % / 0.6025 % ||T1||/||T2|| : 11.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703685 | | 3 6 | 1 1 | 30 | | 0.703685 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1364 % Double Excitation Contribution (+/-): 0.1617 % / 0.7018 % ||T1||/||T2|| : 10.7143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.703506 | | 3 6 | 1 1 | 30 | | 0.703506 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029177 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029418 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029177 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018586 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222834 6.063625 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.477353169772073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2563 % Double Excitation Contribution (+/-): 0.1412 % / 0.6025 % ||T1||/||T2|| : 11.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703685 | | 3 6 | 1 1 | 30 | | 0.703685 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017247 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -192.1701253941 Total MP2 energy: -192.6907643801 Total CC2 energy: -192.6922802728 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7472941 | 20.33491 | 164012.093 | 98.57 | | ^1Ag | 2 | 0.9241730 | 25.14803 | 202832.534 | 97.15 | | ^1Ag | 3 | 1.2355906 | 33.62213 | 271180.788 | 5.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6765981 | 18.41117 | 148496.117 | 99.64 | | ^3Ag | 2 | 0.7118429 | 19.37023 | 156231.464 | 99.55 | | ^3Ag | 3 | 1.2733181 | 34.64875 | 279461.015 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2650248 | 7.21169 | 58166.220 | 96.95 | | ^1B3u | 2 | 1.2147670 | 33.05549 | 266610.532 | 91.52 | | ^1B3u | 3 | 1.3835925 | 37.64947 | 303663.443 | 2.27 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2453100 | 6.67522 | 53839.315 | 99.06 | | ^3B3u | 2 | 1.1801611 | 32.11382 | 259015.418 | 98.61 | | ^3B3u | 3 | 1.3816910 | 37.59772 | 303246.119 | 41.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2650250 | 7.21170 | 58166.256 | 96.95 | | ^1B2u | 2 | 1.2147670 | 33.05549 | 266610.540 | 91.52 | | ^1B2u | 3 | 1.3835924 | 37.64946 | 303663.431 | 2.27 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2453100 | 6.67522 | 53839.317 | 99.06 | | ^3B2u | 2 | 1.1801607 | 32.11381 | 259015.340 | 98.61 | | ^3B2u | 3 | 1.3816907 | 37.59772 | 303246.049 | 41.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7394999 | 20.12282 | 162301.467 | 98.39 | | ^1B1g | 2 | 0.7472940 | 20.33490 | 164012.064 | 97.97 | | ^1B1g | 3 | 1.2386833 | 33.70629 | 271859.563 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7118429 | 19.37023 | 156231.464 | 99.55 | | ^3B1g | 2 | 0.7387143 | 20.10144 | 162129.047 | 99.42 | | ^3B1g | 3 | 1.2386795 | 33.70618 | 271858.715 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2391020 | 6.50630 | 52476.830 | 97.92 | | ^1B1u | 2 | 0.2788409 | 7.58765 | 61198.493 | 97.57 | | ^1B1u | 3 | 1.3513655 | 36.77253 | 296590.450 | 11.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1936474 | 5.26941 | 42500.685 | 99.46 | | ^3B1u | 2 | 0.2214861 | 6.02694 | 48610.578 | 99.40 | | ^3B1u | 3 | 1.3063913 | 35.54871 | 286719.740 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3218857 | 8.75896 | 70645.754 | 97.71 | | ^1B2g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 | | ^1B2g | 3 | 1.1917474 | 32.42910 | 261558.310 | 98.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2930647 | 7.97469 | 64320.256 | 99.35 | | ^3B2g | 2 | 0.4080312 | 11.10309 | 89552.500 | 99.17 | | ^3B2g | 3 | 1.1604537 | 31.57755 | 254690.154 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3218858 | 8.75896 | 70645.759 | 97.71 | | ^1B3g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 | | ^1B3g | 3 | 1.1917471 | 32.42909 | 261558.264 | 98.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2930648 | 7.97470 | 64320.297 | 99.35 | | ^3B3g | 2 | 0.4080312 | 11.10309 | 89552.485 | 99.17 | | ^3B3g | 3 | 1.1604536 | 31.57755 | 254690.131 | 99.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2391020 | 6.50630 | 52476.813 | 97.92 | | ^1Au | 2 | 0.2440029 | 6.63966 | 53552.439 | 98.05 | | ^1Au | 3 | 1.3562945 | 36.90665 | 297672.239 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2214861 | 6.02694 | 48610.583 | 99.40 | | ^3Au | 2 | 0.2453644 | 6.67671 | 53851.263 | 99.33 | | ^3Au | 3 | 1.3562498 | 36.90544 | 297662.430 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.9449861869 2 ^1Ag -191.7681072370 3 ^1Ag -191.4566896783 1 ^3Ag -192.0156821735 2 ^3Ag -191.9804373383 3 ^3Ag -191.4189621866 1 ^1B3u -192.4272554716 2 ^1B3u -191.4775132956 3 ^1B3u -191.3086878095 1 ^3B3u -192.4469703018 2 ^3B3u -191.5121191814 3 ^3B3u -191.3105892797 1 ^1B2u -192.4272553059 2 ^1B2u -191.4775132605 3 ^1B2u -191.3086878657 1 ^3B2u -192.4469702910 2 ^3B2u -191.5121195358 3 ^3B2u -191.3105895979 1 ^1B1g -191.9527803725 2 ^1B1g -191.9449863191 3 ^1B1g -191.4535969513 1 ^3B1g -191.9804373383 2 ^3B1g -191.9535659714 3 ^3B1g -191.4536008148 1 ^1B1u -192.4531782396 2 ^1B1u -192.4134394188 3 ^1B1u -191.3409147356 1 ^3B1u -192.4986329034 2 ^3B1u -192.4707941827 3 ^3B1u -191.3858889998 1 ^1B2g -192.3703945292 2 ^1B2g -192.2758875083 3 ^1B2g -191.5005329124 1 ^3B2g -192.3992156211 2 ^3B2g -192.2842490572 3 ^3B2g -191.5318265332 1 ^1B3g -192.3703945078 2 ^1B3g -192.2758875053 3 ^1B3g -191.5005331235 1 ^3B3g -192.3992154354 2 ^3B3g -192.2842491226 3 ^3B3g -191.5318266413 1 ^1Au -192.4531783187 2 ^1Au -192.4482774032 3 ^1Au -191.3359857452 1 ^3Au -192.4707941575 2 ^3Au -192.4469158620 3 ^3Au -191.3360304370 Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6922802728 Total CCSD energy: -192.6903204426 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6626478 | 18.03156 | 145434.383 | 0.44 | | ^1Ag | 2 | 0.6948177 | 18.90695 | 152494.861 | 30.17 | | ^1Ag | 3 | 0.7519752 | 20.46229 | 165039.476 | 73.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6668309 | 18.14539 | 146352.461 | 95.99 | | ^3Ag | 2 | 0.6822061 | 18.56377 | 149726.935 | 19.35 | | ^3Ag | 3 | 0.6987495 | 19.01394 | 153357.781 | 86.70 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 | | ^1B3u | 2 | 0.7593913 | 20.66409 | 166667.127 | 0.01 | | ^1B3u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2485417 | 6.76316 | 54548.599 | 99.08 | | ^3B3u | 2 | 0.6997016 | 19.03985 | 153566.758 | 0.00 | | ^3B3u | 3 | 0.7544781 | 20.53039 | 165588.811 | 0.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 | | ^1B2u | 2 | 0.7593913 | 20.66409 | 166667.126 | 0.01 | | ^1B2u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2485417 | 6.76316 | 54548.598 | 99.08 | | ^3B2u | 2 | 0.6997016 | 19.03985 | 153566.754 | 0.00 | | ^3B2u | 3 | 0.7544782 | 20.53040 | 165588.815 | 0.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6948177 | 18.90695 | 152494.865 | 18.88 | | ^1B1g | 2 | 0.7199423 | 19.59063 | 158009.069 | 66.40 | | ^1B1g | 3 | 0.7519752 | 20.46229 | 165039.478 | 61.17 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6721361 | 18.28975 | 147516.832 | 20.27 | | ^3B1g | 2 | 0.6822061 | 18.56377 | 149726.929 | 19.35 | | ^3B1g | 3 | 0.6987495 | 19.01394 | 153357.794 | 86.70 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 | | ^1B1u | 2 | 0.2783658 | 7.57472 | 61094.221 | 97.20 | | ^1B1u | 3 | 0.8811378 | 23.97698 | 193387.396 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1926355 | 5.24188 | 42278.598 | 99.45 | | ^3B1u | 2 | 0.2213389 | 6.02294 | 48578.270 | 99.38 | | ^3B1u | 3 | 0.8346723 | 22.71259 | 183189.403 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 | | ^1B2g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 | | ^1B2g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 | | ^3B2g | 2 | 0.4078754 | 11.09885 | 89518.298 | 99.03 | | ^3B2g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 | | ^1B3g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 | | ^1B3g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 | | ^3B3g | 2 | 0.4078754 | 11.09885 | 89518.297 | 99.03 | | ^3B3g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 | | ^1Au | 2 | 0.2434389 | 6.62431 | 53428.662 | 97.67 | | ^1Au | 3 | 0.8418276 | 22.90730 | 184759.807 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2213389 | 6.02294 | 48578.270 | 99.38 | | ^3Au | 2 | 0.2451639 | 6.67125 | 53807.258 | 99.29 | | ^3Au | 3 | 0.8026316 | 21.84072 | 176157.273 | 0.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.0276726292 2 ^1Ag -191.9955027255 3 ^1Ag -191.9383452540 1 ^3Ag -192.0234895597 2 ^3Ag -192.0081143250 3 ^3Ag -191.9915709735 1 ^1B3u -192.4217286607 2 ^1B3u -191.9309291299 3 ^1B3u -191.8381946531 1 ^3B3u -192.4417787380 2 ^3B3u -191.9906188015 3 ^3B3u -191.9358422980 1 ^1B2u -192.4217286610 2 ^1B2u -191.9309291345 3 ^1B2u -191.8381946536 1 ^3B2u -192.4417787416 2 ^3B2u -191.9906188213 3 ^3B2u -191.9358422811 1 ^1B1g -191.9955027050 2 ^1B1g -191.9703781453 3 ^1B1g -191.9383452452 1 ^3B1g -192.0181842942 2 ^3B1g -192.0081143508 3 ^3B1g -191.9915709118 1 ^1B1u -192.4519271146 2 ^1B1u -192.4119546874 3 ^1B1u -191.8091826267 1 ^3B1u -192.4976849745 2 ^3B1u -192.4689815560 3 ^3B1u -191.8556481005 1 ^1B2g -192.3692254168 2 ^1B2g -192.2742465455 3 ^1B2g -191.9411381899 1 ^3B2g -192.3978260502 2 ^3B2g -192.2824450630 3 ^3B2g -191.9656978021 1 ^1B3g -192.3692254168 2 ^1B3g -192.2742465456 3 ^1B3g -191.9411381898 1 ^3B3g -192.3978260498 2 ^3B3g -192.2824450647 3 ^3B3g -191.9656978043 1 ^1Au -192.4519271147 2 ^1Au -192.4468815419 3 ^1Au -191.8484928130 1 ^3Au -192.4689815573 2 ^3Au -192.4451565326 3 ^3Au -191.8876888420 Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6903204426 Total CC3 energy: -192.7001872979 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5028318 | 13.68275 | 110358.817 | 0.07 | | ^1Ag | 2 | 0.5447903 | 14.82450 | 119567.647 | 2.70 | | ^1Ag | 3 | 0.5958564 | 16.21408 | 130775.353 | 1.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5181156 | 14.09864 | 113713.229 | 0.36 | | ^3Ag | 2 | 0.5241563 | 14.26302 | 115039.005 | 4.70 | | ^3Ag | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 | | ^1B3u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 | | ^1B3u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 | | ^3B3u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 | | ^3B3u | 3 | 0.5816714 | 15.82808 | 127662.104 | 0.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 | | ^1B2u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 | | ^1B2u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 | | ^3B2u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 | | ^3B2u | 3 | 0.5816713 | 15.82808 | 127662.103 | 0.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5447878 | 14.82443 | 119567.095 | 1.47 | | ^1B1g | 2 | 0.5873045 | 15.98137 | 128898.434 | 3.19 | | ^1B1g | 3 | 0.6243304 | 16.98889 | 137024.684 | 1.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5101977 | 13.88319 | 111975.449 | 2.30 | | ^3B1g | 2 | 0.5181138 | 14.09859 | 113712.841 | 0.36 | | ^3B1g | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2389079 | 6.50101 | 52434.221 | 96.90 | | ^1B1u | 2 | 0.2780279 | 7.56552 | 61020.070 | 96.53 | | ^1B1u | 3 | 0.6608226 | 17.98190 | 145033.792 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1947004 | 5.29807 | 42731.799 | 99.35 | | ^3B1u | 2 | 0.2228483 | 6.06401 | 48909.543 | 99.26 | | ^3B1u | 3 | 0.6211189 | 16.90150 | 136319.839 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 | | ^1B2g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 | | ^1B2g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 | | ^3B2g | 2 | 0.4051801 | 11.02551 | 88926.750 | 98.03 | | ^3B2g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 | | ^1B3g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 | | ^1B3g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 | | ^3B3g | 2 | 0.4051801 | 11.02551 | 88926.751 | 98.03 | | ^3B3g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2389047 | 6.50093 | 52433.529 | 96.90 | | ^1Au | 2 | 0.2442415 | 6.64615 | 53604.812 | 97.20 | | ^1Au | 3 | 0.6294709 | 17.12878 | 138152.900 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2228341 | 6.06363 | 48906.438 | 99.26 | | ^3Au | 2 | 0.2459809 | 6.69348 | 53986.557 | 99.14 | | ^3Au | 3 | 0.6030783 | 16.41060 | 132360.393 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.1973555236 2 ^1Ag -192.1553970075 3 ^1Ag -192.1043309420 1 ^3Ag -192.1820717011 2 ^3Ag -192.1760310170 3 ^3Ag -192.1421280522 1 ^1B3u -192.4318094868 2 ^1B3u -192.1214940888 3 ^1B3u -192.0228651345 1 ^3B3u -192.4507696356 2 ^3B3u -192.1636490716 3 ^3B3u -192.1185159467 1 ^1B2u -192.4318094868 2 ^1B2u -192.1214940888 3 ^1B2u -192.0228651346 1 ^3B2u -192.4507696364 2 ^3B2u -192.1636490727 3 ^3B2u -192.1185159502 1 ^1B1g -192.1553995247 2 ^1B1g -192.1128828123 3 ^1B1g -192.0758568952 1 ^3B1g -192.1899896072 2 ^3B1g -192.1820734671 3 ^3B1g -192.1421280522 1 ^1B1u -192.4612794047 2 ^1B1u -192.4221593999 3 ^1B1u -192.0393647126 1 ^3B1u -192.5054868941 2 ^3B1u -192.4773390187 3 ^3B1u -192.0790684027 1 ^1B2g -192.3807234229 2 ^1B2g -192.2873444429 3 ^1B2g -192.1405316911 1 ^3B2g -192.4078117588 2 ^3B2g -192.2950072059 3 ^3B2g -192.1599838867 1 ^1B3g -192.3807234229 2 ^1B3g -192.2873444429 3 ^1B3g -192.1405316911 1 ^3B3g -192.4078117587 2 ^3B3g -192.2950072057 3 ^3B3g -192.1599838867 1 ^1Au -192.4612825610 2 ^1Au -192.4559458011 3 ^1Au -192.0707163631 1 ^3Au -192.4773531698 2 ^3Au -192.4542064419 3 ^3Au -192.0971089655 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 32149.519 6519.275 Date and time (Linux) : Wed Oct 9 11:53:38 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 55 minutes 50 seconds Total wall time used in DALTON: 1 hour 48 minutes 39 seconds Date and time (Linux) : Wed Oct 9 11:53:38 2019 Host name : nazare086.cluster