************************************************************************ *************** 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 10:09:28 2019 Host name : nazare089.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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:09:28 2019 Host name : nazare089.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 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000842 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998578 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001011 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000018 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000315 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000265 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000268 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000268 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.759025756943 4.41D-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 -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712 2.05499589 2.53847909 3.22037580 3.91659077 6.61537456 7.05372003 8.70156264 8.84723570 9.89299336 13.36391219 22.02442607 2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286 7.30082692 8.75408441 8.86757288 3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286 7.30082692 8.75408441 8.86757288 4 B1g 2.05499589 7.05372003 8.70156264 5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396 2.35495349 3.20486413 3.45929538 5.61235031 7.53032267 8.71032833 8.88356156 9.29587088 11.91172182 14.55573928 22.38471417 6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184 8.01036082 9.03348339 9.58231223 7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184 8.01036082 9.03348339 9.58231223 8 Au 2.35495349 7.53032267 8.88356156 E(LUMO) : 0.17115544 au (symmetry 5) - E(HOMO) : -0.64540902 au (symmetry 6) ------------------------------------------ gap : 0.81656446 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.759025756943 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.159025756943 @ Final gradient norm: 0.000000440942 Date and time (Linux) : Wed Oct 9 10:09:28 2019 Host name : nazare089.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 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370 2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998 3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032 4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063 5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652 6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735 7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334 8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138 9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138 10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096 11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599 12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599 13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205 14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391 15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391 16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289 Orbital 8 9 10 11 12 13 1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227 2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052 3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592 4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003 5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487 6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517 7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317 8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341 9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341 10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849 11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272 12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272 13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400 14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107 15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107 16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382 2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889 3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053 4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766 5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552 6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769 7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769 8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546 Orbital 8 1 F :px 0.0739 2 F :px 3.0236 3 F :px -0.4097 4 F :dxz 0.2445 5 F :dxz -0.0807 6 F :fxxx -0.5089 7 F :fxyy -0.5089 8 F :fxzz -0.5386 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382 2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889 3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053 4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766 5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552 6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769 7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769 8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546 Orbital 8 1 F :py 0.0739 2 F :py 3.0236 3 F :py -0.4097 4 F :dyz 0.2445 5 F :dyz -0.0807 6 F :fxxy -0.5089 7 F :fyyy -0.5089 8 F :fyzz -0.5386 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0106 0.0425 0.8133 2 F :dxy 0.6881 0.0216 -0.3839 3 F :fxyz -0.0155 0.6963 -0.0500 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299 2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578 3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846 4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695 5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381 6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028 7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960 8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165 9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165 10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054 11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574 12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574 13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891 14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948 15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948 16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938 Orbital 8 9 10 11 12 1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000 2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000 3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000 4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000 5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000 6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000 7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000 8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099 9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099 10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000 11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211 12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211 13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000 14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503 15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503 16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261 2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651 3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552 4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291 5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782 6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359 7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359 8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085 Orbital 8 1 F :px 0.2568 2 F :px -1.6423 4 F :dxz -0.7047 5 F :dxz 0.6405 6 F :fxxx 0.2961 7 F :fxyy 0.2961 8 F :fxzz -0.0520 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261 2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651 3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552 4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291 5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782 6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359 7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359 8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085 Orbital 8 1 F :py 0.2568 2 F :py -1.6423 4 F :dyz -0.7047 5 F :dyz 0.6405 6 F :fxxy 0.2961 7 F :fyyy 0.2961 8 F :fyzz -0.0520 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0015 -0.0972 -0.8198 2 F :dxy 0.7333 0.0132 0.4421 3 F :fxyz 0.0078 0.7107 -0.1007 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 10:09:28 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.3066282381204530 Iter. 1: Coupled cluster CC2 energy : -199.3066053753288429 Iter. 2: Coupled cluster CC2 energy : -199.3121426285230484 Iter. 3: Coupled cluster CC2 energy : -199.3129306855859681 Iter. 4: Coupled cluster CC2 energy : -199.3128723756469469 Iter. 5: Coupled cluster CC2 energy : -199.3128659087259678 Iter. 6: Coupled cluster CC2 energy : -199.3128730832542885 Iter. 7: Coupled cluster CC2 energy : -199.3128726806516511 Iter. 8: Coupled cluster CC2 energy : -199.3128726537039199 Iter. 9: Coupled cluster CC2 energy : -199.3128726531559494 CC2 energy converged to within 0.10D-07 is -199.312872653156 Final 2-norm of the CC vector function: 6.57965735D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total MP2 energy: -199.3066282381 Total CC2 energy: -199.3128726532 +--------------------------------------------+ ! 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. 27 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0244879205 27.8777344232 2 1.1079378392 30.1485222226 3 1.1085952321 30.1664107937 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.288384732654663 @@ 1 2 -198.204934813979349 @@ 1 3 -198.204277421067644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1133 % Double Excitation Contribution : 6.8867 % ||T1||/||T2|| : 3.6771 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 | | -0.291226 | | 5 5 | 1 2 | 68 | | -0.897309 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.106047 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.127018 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.071542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2627 % Double Excitation Contribution : 3.7373 % ||T1||/||T2|| : 5.0752 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 | | 0.908943 | | 5 5 | 1 2 | 68 | | -0.269103 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062462 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.042882 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.062740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1094 % Double Excitation Contribution : 2.8906 % ||T1||/||T2|| : 5.7961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.295183 | | 3 3 | 1 1 | 47 | | 0.295183 | | 6 6 | 1 1 | 82 | | -0.630574 | | 7 7 | 1 1 | 89 | | 0.630574 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.038448 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.038448 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.059304 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.059304 | | 2 6 6 2 | 1 1 1 1 | 83 43 | 13644 | 0.034923 | | 3 7 7 3 | 1 1 1 1 | 90 50 | 14253 | -0.034923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034004 -------------------------- 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. 27 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9356365200 25.4599648266 2 1.0143207073 27.6010704773 3 1.0687866580 29.0831643889 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.377236133154241 @@ 1 2 -198.298551945897401 @@ 1 3 -198.244085995170195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8264 % Double Excitation Contribution (+/-): 0.2462 % / 0.9274 % ||T1||/||T2|| : 9.1766 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 | | 0.935005 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.039337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2776 % Double Excitation Contribution (+/-): 0.3245 % / 0.3978 % ||T1||/||T2|| : 11.7231 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 | | 0.445861 | | 2 2 | 1 1 | 40 | | 0.397881 | | 3 3 | 1 1 | 47 | | 0.397881 | | 6 6 | 1 1 | 82 | | 0.453412 | | 7 7 | 1 1 | 89 | | 0.453412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006238 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007651 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006711 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.005466 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.003625 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007651 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006711 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.005466 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.003625 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005332 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015474 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.004842 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003831 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009709 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004039 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006552 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004483 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003831 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009709 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004039 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006552 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004483 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.009136 | | 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003893 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.011443 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.011443 | | 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003893 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.003569 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | 0.003474 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.003569 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | 0.003474 | | 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | -0.003800 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.013778 | | 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | -0.003800 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003768 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.004230 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.011769 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.003856 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.003678 | | 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005302 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.004199 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003768 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.004230 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.011769 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.003856 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.003678 | | 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005302 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.004199 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.009199 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.009199 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.010034 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | 0.003445 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.013080 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.006832 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.014511 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.014116 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005389 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.007356 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.006832 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.014511 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.014116 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005389 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.007356 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.013145 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006894 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.007724 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.009798 | | 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | 0.003433 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007927 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.007724 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.009798 | | 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | 0.003433 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007927 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.007628 | | 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | -0.003587 | | 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | -0.003587 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.006101 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003406 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004306 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.006101 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003406 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004306 | | 2 2 6 6 | 3 1 1 1 | 85 83 | (-) 13851 | -0.003766 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.010371 | | 3 3 7 7 | 3 1 1 1 | 92 90 | (-) 14474 | -0.003766 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.004048 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.004048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.2418 % / 0.5625 % ||T1||/||T2|| : 11.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.437263 | | 3 3 | 1 1 | 47 | | -0.437263 | | 6 6 | 1 1 | 82 | | 0.550711 | | 7 7 | 1 1 | 89 | | -0.550711 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.019648 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.018683 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020083 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.018683 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.020083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017937 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291871711 6.2365001700 2 0.9243687351 25.1533528036 3 1.0116352894 27.5279965396 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.083685482010821 @@ 2 2 -198.388503918016198 @@ 2 3 -198.301237363778995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2834 % Double Excitation Contribution : 3.7166 % ||T1||/||T2|| : 5.0898 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 | | 0.969758 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.116636 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044416 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.043206 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.041394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8952 % Double Excitation Contribution : 5.1048 % ||T1||/||T2|| : 4.3115 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 | | 0.958105 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.048728 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.103817 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047186 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050552 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.054096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6546 % Double Excitation Contribution : 6.3454 % ||T1||/||T2|| : 3.8418 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 | | 0.962505 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.062030 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062843 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053462 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.154584 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050380 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778620055 4.8398713668 2 0.9012151591 24.5233119509 3 0.9871043461 26.8604756175 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.135010647701620 @@ 2 2 -198.411657494027992 @@ 2 3 -198.325768307039652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.2733 % / 0.8069 % ||T1||/||T2|| : 9.5697 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 | | 0.980639 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.049755 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021007 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4624 % Double Excitation Contribution (+/-): 0.5206 % / 1.0170 % ||T1||/||T2|| : 8.0022 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 | | 0.293047 | | 5 6 | 2 1 | 53 | | 0.933077 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.046614 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2519 % Double Excitation Contribution (+/-): 1.0661 % / 1.6820 % ||T1||/||T2|| : 5.9489 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 | | 0.937738 | | 5 6 | 2 1 | 53 | | -0.256207 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.071248 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.038629 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.039860 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.080276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033155 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291871711 6.2365001700 2 0.9243687351 25.1533528036 3 1.0116352894 27.5279965396 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.083685482010821 @@ 3 2 -198.388503918016198 @@ 3 3 -198.301237363778995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2834 % Double Excitation Contribution : 3.7166 % ||T1||/||T2|| : 5.0898 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 | | 0.969758 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.116636 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.041394 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.043206 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8952 % Double Excitation Contribution : 5.1048 % ||T1||/||T2|| : 4.3115 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 | | 0.958105 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.103817 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047186 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.048728 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.054096 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6546 % Double Excitation Contribution : 6.3454 % ||T1||/||T2|| : 3.8418 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 | | 0.962505 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.062030 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.154584 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.055629 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053462 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050380 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778620055 4.8398713668 2 0.9012151591 24.5233119509 3 0.9871043461 26.8604756175 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.135010647701620 @@ 3 2 -198.411657494027992 @@ 3 3 -198.325768307039652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.2733 % / 0.8069 % ||T1||/||T2|| : 9.5697 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 | | 0.980639 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.049755 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026657 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4624 % Double Excitation Contribution (+/-): 0.5206 % / 1.0170 % ||T1||/||T2|| : 8.0022 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 | | 0.293047 | | 5 7 | 2 1 | 56 | | 0.933077 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.046614 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2519 % Double Excitation Contribution (+/-): 1.0661 % / 1.6820 % ||T1||/||T2|| : 5.9489 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 | | 0.937738 | | 5 7 | 2 1 | 56 | | -0.256207 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.071248 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.038629 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.039860 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.080276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033155 ******************************************************************************* -------------------------- 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 1.1037679865 30.0350547584 2 1.1085950002 30.1664044829 3 1.1356092801 30.9015004333 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.209104666687722 @@ 4 2 -198.204277652985240 @@ 4 3 -198.177263373051034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2489 % Double Excitation Contribution : 2.7511 % ||T1||/||T2|| : 5.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.341063 | | 3 2 | 1 1 | 10 | | -0.341063 | | 6 7 | 1 1 | 37 | | 0.607403 | | 7 6 | 1 1 | 30 | | -0.607403 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053595 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7926 % Double Excitation Contribution : 3.2074 % ||T1||/||T2|| : 5.4934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.294703 | | 3 2 | 1 1 | 10 | | 0.294703 | | 6 7 | 1 1 | 37 | | 0.629543 | | 7 6 | 1 1 | 30 | | 0.629543 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.059211 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.059211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196766 Printed all double excitations greater than 0.035819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5426 % Double Excitation Contribution : 7.4574 % ||T1||/||T2|| : 3.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.620617 | | 3 2 | 1 1 | 10 | | -0.620617 | | 6 7 | 1 1 | 37 | | 0.277430 | | 7 6 | 1 1 | 30 | | 0.277430 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.070759 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.070759 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.116546 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.116546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 ******************************************************************************* -------------------------- 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 1.0687856366 29.0831365963 2 1.1045647197 30.0567349736 3 1.1329001887 30.8277823064 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.244087016529562 @@ 4 2 -198.208307933414659 @@ 4 3 -198.179972464449776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.2418 % / 0.5626 % ||T1||/||T2|| : 11.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.437274 | | 3 2 | 1 1 | 10 | | 0.437274 | | 6 7 | 1 1 | 37 | | 0.550703 | | 7 6 | 1 1 | 30 | | 0.550703 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.018685 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020085 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.018685 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9734 % Double Excitation Contribution (+/-): 0.3016 % / 0.7250 % ||T1||/||T2|| : 9.8189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.346043 | | 3 2 | 1 1 | 10 | | -0.346043 | | 6 7 | 1 1 | 37 | | 0.611669 | | 7 6 | 1 1 | 30 | | -0.611669 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.025112 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.026934 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.025112 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6474 % Double Excitation Contribution (+/-): 1.3484 % / 2.0042 % ||T1||/||T2|| : 5.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.546179 | | 3 2 | 1 1 | 10 | | -0.546179 | | 6 7 | 1 1 | 37 | | 0.429122 | | 7 6 | 1 1 | 30 | | 0.429122 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.053520 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.053520 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.039832 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.042451 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.039832 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.042451 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.057947 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.057947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036620 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6257549417 17.0276581401 2 0.9677173695 26.3329291484 3 1.0405298112 28.3142564733 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.687117711447996 @@ 5 2 -198.345155283644431 @@ 5 3 -198.272342841999574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9253 % Double Excitation Contribution : 3.0747 % ||T1||/||T2|| : 5.6146 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 | | 0.203645 | | 3 7 | 1 1 | 90 | | 0.203645 | | 5 1 | 1 3 | 29 | | 0.925222 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088287 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.037617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6904 % Double Excitation Contribution : 4.3096 % ||T1||/||T2|| : 4.7121 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 | | -0.689874 | | 3 7 | 1 1 | 90 | | 0.689874 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.080743 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.080743 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.065485 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.065485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195643 Printed all double excitations greater than 0.041519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3365 % Double Excitation Contribution : 5.6635 % ||T1||/||T2|| : 4.0813 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 | | 0.598397 | | 3 7 | 1 1 | 90 | | 0.598397 | | 5 1 | 1 3 | 29 | | -0.221993 | | 5 1 | 2 3 | 30 | | -0.352120 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.092483 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.092483 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061896 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050766 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050766 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047596 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3594023837 9.7798363493 2 0.9068248580 24.6759596212 3 0.9436040746 25.6767730167 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.953470269437503 @@ 5 2 -198.406047795191881 @@ 5 3 -198.369268578532854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5038 % Double Excitation Contribution (+/-): 0.1328 % / 0.3634 % ||T1||/||T2|| : 14.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.978913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014791 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7904 % Double Excitation Contribution (+/-): 0.5168 % / 0.6928 % ||T1||/||T2|| : 9.0371 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 | | 0.678824 | | 3 7 | 1 1 | 90 | | 0.678824 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.037029 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.037029 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.032133 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.5495 % / 0.9391 % ||T1||/||T2|| : 8.1349 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 | | 0.695908 | | 3 7 | 1 1 | 90 | | -0.695908 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.038882 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.038882 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.026173 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.026173 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.036310 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.036310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024402 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3954795890 10.7615470444 2 0.8396507165 22.8480582478 3 1.0566246668 28.7522197741 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.917393064120688 @@ 6 2 -198.473221936694557 @@ 6 3 -198.256247986354168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution : 5.0818 % ||T1||/||T2|| : 4.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.963485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.150310 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.052858 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.049463 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.058258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3209 % Double Excitation Contribution : 4.6791 % ||T1||/||T2|| : 4.5135 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 | | 0.969578 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113341 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.047305 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045494 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060279 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046236 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.045857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1718 % Double Excitation Contribution : 3.8282 % ||T1||/||T2|| : 5.0122 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 | | 0.880215 | | 5 2 | 2 1 | 23 | | -0.422367 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.078244 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.044265 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039131 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3552027050 9.6655572777 2 0.8194840023 22.2992940401 3 1.0436791017 28.3999530287 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.957669948174441 @@ 6 2 -198.493388650869832 @@ 6 3 -198.269193551439912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7118 % Double Excitation Contribution (+/-): 0.2780 % / 1.0103 % ||T1||/||T2|| : 8.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.980231 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061176 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.024741 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024232 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3480 % Double Excitation Contribution (+/-): 0.6154 % / 1.0365 % ||T1||/||T2|| : 7.7158 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 | | 0.980554 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.054914 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.051921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6611 % Double Excitation Contribution (+/-): 0.4297 % / 0.9092 % ||T1||/||T2|| : 8.5842 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 | | 0.833703 | | 5 2 | 2 1 | 23 | | -0.529799 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.033136 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.024797 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.038313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023142 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3954795890 10.7615470444 2 0.8396507165 22.8480582478 3 1.0566246668 28.7522197741 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.917393064120688 @@ 7 2 -198.473221936694557 @@ 7 3 -198.256247986354168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution : 5.0818 % ||T1||/||T2|| : 4.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.963485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.150310 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.052858 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.049463 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.058258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3209 % Double Excitation Contribution : 4.6791 % ||T1||/||T2|| : 4.5135 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 | | 0.969578 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113341 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.047305 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045494 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060279 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.045857 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1718 % Double Excitation Contribution : 3.8282 % ||T1||/||T2|| : 5.0122 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 | | 0.880215 | | 5 3 | 2 1 | 26 | | -0.422367 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.078244 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.044265 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039131 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3552027050 9.6655572777 2 0.8194840023 22.2992940401 3 1.0436791017 28.3999530287 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.957669948174470 @@ 7 2 -198.493388650869832 @@ 7 3 -198.269193551439912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7118 % Double Excitation Contribution (+/-): 0.2780 % / 1.0103 % ||T1||/||T2|| : 8.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.980231 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061176 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.024741 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024232 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3480 % Double Excitation Contribution (+/-): 0.6154 % / 1.0365 % ||T1||/||T2|| : 7.7158 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 | | 0.980554 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.054914 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.051921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6611 % Double Excitation Contribution (+/-): 0.4297 % / 0.9092 % ||T1||/||T2|| : 8.5842 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 | | 0.833703 | | 5 3 | 2 1 | 26 | | -0.529799 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.033136 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.024797 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.038313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023142 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9668185731 26.3084716531 2 0.9677182487 26.3329530728 3 1.2745295628 34.6817136212 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.346054080087157 @@ 8 2 -198.345154404439512 @@ 8 3 -198.038343090321803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8697 % Double Excitation Contribution : 4.1303 % ||T1||/||T2|| : 4.8178 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 | | -0.690036 | | 3 6 | 1 1 | 30 | | 0.690068 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080326 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.080322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6904 % Double Excitation Contribution : 4.3096 % ||T1||/||T2|| : 4.7121 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 | | 0.689817 | | 3 6 | 1 1 | 30 | | 0.689932 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080746 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195643 Printed all double excitations greater than 0.041519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8259 % Double Excitation Contribution : 6.1741 % ||T1||/||T2|| : 3.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.684627 | | 7 2 | 1 1 | 10 | | 0.683954 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.050304 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.050350 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.107260 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.107374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9436049140 25.6767958582 2 0.9673623205 26.3232677738 3 1.2604225817 34.2978431383 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.369267739123018 @@ 8 2 -198.345510332638298 @@ 8 3 -198.052450071426847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.5495 % / 0.9391 % ||T1||/||T2|| : 8.1350 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 | | 0.695909 | | 3 6 | 1 1 | 30 | | 0.695906 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.038880 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.038880 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.036308 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3166 % Double Excitation Contribution (+/-): 0.6170 % / 1.0663 % ||T1||/||T2|| : 7.6423 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 | | -0.698838 | | 3 6 | 1 1 | 30 | | 0.698838 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040698 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.040699 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.038032 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.038033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution (+/-): 1.0225 % / 1.6162 % ||T1||/||T2|| : 6.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.694945 | | 7 2 | 1 1 | 10 | | 0.694942 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.050500 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.055282 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.050501 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.055283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 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 : -199.3128726531559494 Iter. 1: Coupled cluster CCSD energy : -199.3007404600695622 Iter. 2: Coupled cluster CCSD energy : -199.3087137410165610 Iter. 3: Coupled cluster CCSD energy : -199.3104260689306670 Iter. 4: Coupled cluster CCSD energy : -199.3105566934781052 Iter. 5: Coupled cluster CCSD energy : -199.3105826700168564 Iter. 6: Coupled cluster CCSD energy : -199.3105685143784740 Iter. 7: Coupled cluster CCSD energy : -199.3105645076916517 Iter. 8: Coupled cluster CCSD energy : -199.3105635733977579 Iter. 9: Coupled cluster CCSD energy : -199.3105632929735123 Iter. 10: Coupled cluster CCSD energy : -199.3105632426556610 Iter. 11: Coupled cluster CCSD energy : -199.3105632046308244 Iter. 12: Coupled cluster CCSD energy : -199.3105632020535722 CCSD energy converged to within 0.10D-07 is -199.310563202054 Final 2-norm of the CC vector function: 1.78464538D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total RSTAR energy: -199.3128726532 Total CCSD energy: -199.3105632021 +--------------------------------------------+ ! 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6281225195 17.0920832087 2 0.6365800050 17.3222230957 3 0.9710203182 26.4228069547 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.682440682567346 @@ 1 2 -198.673983197080730 @@ 1 3 -198.339542883836600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3040 % Double Excitation Contribution : 99.6960 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.015066 | | 3 3 | 1 1 | 47 | | 0.015066 | | 6 6 | 1 1 | 82 | | 0.034315 | | 7 7 | 1 1 | 89 | | -0.034315 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.613350 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.613350 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.290247 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.290247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.011026 Printed all double excitations greater than 0.199696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1133 % Double Excitation Contribution : 98.8867 % ||T1||/||T2|| : 0.1061 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 | | 0.088076 | | 6 6 | 1 1 | 82 | | -0.034491 | | 7 7 | 1 1 | 89 | | -0.034491 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.603906 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.603906 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.301436 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.301436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.021103 Printed all double excitations greater than 0.198884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2633 % Double Excitation Contribution : 20.7367 % ||T1||/||T2|| : 1.9551 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 | | -0.858367 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.112785 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.334287 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.121958 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.121189 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.121189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.178060 Printed all double excitations greater than 0.091075 -------------------------- 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 0.9243484700 25.1528013599 2 1.0083007240 27.4372584003 3 1.0646219529 28.9698369988 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.386214732095567 @@ 1 2 -198.302262478042394 @@ 1 3 -198.245941249149126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3389 % Double Excitation Contribution (+/-): 0.2191 % / 1.4420 % ||T1||/||T2|| : 7.6942 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 | | 0.937481 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.051413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1228 % Double Excitation Contribution (+/-): 0.3064 % / 0.5707 % ||T1||/||T2|| : 10.6302 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 | | 0.438572 | | 2 2 | 1 1 | 40 | | 0.414021 | | 3 3 | 1 1 | 47 | | 0.414021 | | 6 6 | 1 1 | 82 | | 0.444965 | | 7 7 | 1 1 | 89 | | 0.444965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004579 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007501 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006576 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.006087 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.004293 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007501 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006576 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.006087 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.004293 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005185 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.014079 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.006413 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.003849 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003819 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009008 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006568 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004598 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003819 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009008 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006568 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004598 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.010692 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.003958 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | -0.005784 | | 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003794 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.012485 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.003958 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.012485 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | -0.005784 | | 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003794 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.004133 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.004133 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.014050 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003933 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.005938 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.012883 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.015017 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (+) 5953 | 0.003987 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | -0.005254 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.005217 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.008149 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | -0.004032 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | 0.004032 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.006070 | | 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | 0.004152 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003933 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.005938 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.012883 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.015017 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (+) 8461 | 0.003987 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | -0.005254 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.005217 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | 0.004032 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.008149 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | 0.004032 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.006070 | | 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | 0.004152 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.006862 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.006862 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.014699 | | 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | 0.006180 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.016366 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.005957 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.012262 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.015226 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005322 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.006665 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.005957 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.012262 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.015226 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005322 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.006665 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014592 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006876 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.008125 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.015159 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007995 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.008125 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.015159 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007995 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.005437 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004379 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004375 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004379 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004375 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.008764 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | -0.004524 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.009826 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.006747 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | -0.004524 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.009826 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.006747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.003746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0867 % Double Excitation Contribution (+/-): 0.1831 % / 0.7302 % ||T1||/||T2|| : 10.4161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.466166 | | 3 3 | 1 1 | 47 | | -0.466166 | | 6 6 | 1 1 | 82 | | 0.525874 | | 7 7 | 1 1 | 89 | | -0.525874 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.020371 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.019558 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.019558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019113 ******************************************************************************* -------------------------- 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 0.2261233633 6.1531297188 2 0.9325666823 25.3764302947 3 1.0262991450 27.9270203488 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.084439838710693 @@ 2 2 -198.377996519707665 @@ 2 3 -198.284264057060170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.962039 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159187 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046911 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7106 % Double Excitation Contribution : 5.2894 % ||T1||/||T2|| : 4.2315 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 | | 0.198232 | | 5 6 | 2 1 | 53 | | 0.939984 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058185 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.047461 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084086 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.048003 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.057087 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.047803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2968 % Double Excitation Contribution : 7.7032 % ||T1||/||T2|| : 3.4614 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 | | 0.940700 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.060089 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.064237 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178446 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055509 ******************************************************************************* -------------------------- 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 0.1746415185 4.7522374597 2 0.9043873804 24.6096324832 3 1.0024507193 27.2780716741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.135921683524685 @@ 2 2 -198.406175821636253 @@ 2 3 -198.308112482764045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7372 % Double Excitation Contribution (+/-): 0.1971 % / 1.0656 % ||T1||/||T2|| : 8.8426 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 | | 0.978827 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.062975 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5289 % Double Excitation Contribution (+/-): 0.3294 % / 1.1417 % ||T1||/||T2|| : 8.1840 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 | | 0.376043 | | 5 6 | 2 1 | 53 | | 0.901067 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.027487 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033925 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.039372 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7408 % Double Excitation Contribution (+/-): 0.7446 % / 2.5145 % ||T1||/||T2|| : 5.4482 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 | | 0.896850 | | 5 6 | 2 1 | 53 | | -0.338960 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059070 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.076568 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.093541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036106 ******************************************************************************* -------------------------- 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 0.2261233633 6.1531297188 2 0.9325666823 25.3764302947 3 1.0262991450 27.9270203488 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.084439838710722 @@ 3 2 -198.377996519707693 @@ 3 3 -198.284264057060170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.962039 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046791 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159187 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7106 % Double Excitation Contribution : 5.2894 % ||T1||/||T2|| : 4.2315 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 | | 0.198232 | | 5 7 | 2 1 | 56 | | 0.939984 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058185 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.047461 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084086 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.048003 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.047803 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.057087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2968 % Double Excitation Contribution : 7.7032 % ||T1||/||T2|| : 3.4614 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 | | 0.940700 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.060089 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.064237 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178446 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055509 ******************************************************************************* -------------------------- 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 0.1746415185 4.7522374597 2 0.9043873804 24.6096324832 3 1.0024507193 27.2780716741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.135921683524685 @@ 3 2 -198.406175821636253 @@ 3 3 -198.308112482764045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7372 % Double Excitation Contribution (+/-): 0.1971 % / 1.0656 % ||T1||/||T2|| : 8.8426 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 | | 0.978827 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.062975 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5289 % Double Excitation Contribution (+/-): 0.3294 % / 1.1417 % ||T1||/||T2|| : 8.1840 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 | | 0.376043 | | 5 7 | 2 1 | 56 | | 0.901067 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.027487 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033925 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.039372 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7408 % Double Excitation Contribution (+/-): 0.7446 % / 2.5145 % ||T1||/||T2|| : 5.4482 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 | | 0.896850 | | 5 7 | 2 1 | 56 | | -0.338960 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059070 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.076568 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.093541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036106 ******************************************************************************* -------------------------- 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 0.6281225009 17.0920827020 2 1.1013472071 29.9691820007 3 1.1040685266 30.0432328712 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.682440701188909 @@ 4 2 -198.209215994963017 @@ 4 3 -198.206494675461300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1581 % Double Excitation Contribution : 99.8419 % ||T1||/||T2|| : 0.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.010862 | | 3 2 | 1 1 | 10 | | 0.010862 | | 6 7 | 1 1 | 37 | | -0.024748 | | 7 6 | 1 1 | 30 | | -0.024748 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884815 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.418719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.007952 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9310 % Double Excitation Contribution : 3.0690 % ||T1||/||T2|| : 5.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.426875 | | 3 2 | 1 1 | 10 | | -0.426875 | | 6 7 | 1 1 | 37 | | 0.548972 | | 7 6 | 1 1 | 30 | | -0.548972 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042076 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.042076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196907 Printed all double excitations greater than 0.035037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2411 % Double Excitation Contribution : 5.7589 % ||T1||/||T2|| : 4.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.425414 | | 3 2 | 1 1 | 10 | | 0.425414 | | 6 7 | 1 1 | 37 | | 0.537945 | | 7 6 | 1 1 | 30 | | 0.537945 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.139201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 ******************************************************************************* -------------------------- 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 0.6115946005 16.6423356545 2 1.0646232518 28.9698723427 3 1.0917005046 29.7066818720 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.698968601569845 @@ 4 2 -198.245939950285901 @@ 4 3 -198.218862697484951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6024 % Double Excitation Contribution (+/-): 0.1230 % / 99.2745 % ||T1||/||T2|| : 0.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.017343 | | 3 2 | 1 1 | 10 | | -0.017343 | | 6 7 | 1 1 | 37 | | -0.049614 | | 7 6 | 1 1 | 30 | | 0.049614 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.903249 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.368474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.015523 Printed all double excitations greater than 0.199397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0867 % Double Excitation Contribution (+/-): 0.1834 % / 0.7299 % ||T1||/||T2|| : 10.4162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.466166 | | 3 2 | 1 1 | 10 | | 0.466166 | | 6 7 | 1 1 | 37 | | 0.525874 | | 7 6 | 1 1 | 30 | | 0.525874 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.019539 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.019539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5615 % Double Excitation Contribution (+/-): 0.1634 % / 7.2750 % ||T1||/||T2|| : 3.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.455662 | | 3 2 | 1 1 | 10 | | -0.455662 | | 6 7 | 1 1 | 37 | | 0.504025 | | 7 6 | 1 1 | 30 | | -0.504025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.079974 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.228951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054547 ******************************************************************************* -------------------------- 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 0.6225732343 16.9410794771 2 0.9747577205 26.5245068440 3 1.0525204777 28.6405391071 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.687989967764366 @@ 5 2 -198.335805481559476 @@ 5 3 -198.258042724370256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6118 % Double Excitation Contribution : 4.3882 % ||T1||/||T2|| : 4.6678 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 | | 0.202577 | | 3 7 | 1 1 | 90 | | 0.202577 | | 5 1 | 1 3 | 29 | | 0.917376 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117410 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.046677 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.046677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3038 % Double Excitation Contribution : 4.6962 % ||T1||/||T2|| : 4.5049 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 | | -0.685454 | | 3 7 | 1 1 | 90 | | 0.685454 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.075319 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075319 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.062245 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062245 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.048107 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2553 % Double Excitation Contribution : 11.7447 % ||T1||/||T2|| : 2.7413 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 | | 0.558946 | | 3 7 | 1 1 | 90 | | 0.558946 | | 5 1 | 1 2 | 15 | | -0.257919 | | 5 1 | 1 3 | 29 | | -0.204479 | | 5 1 | 2 3 | 30 | | -0.373246 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.075825 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075825 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.096657 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.158883 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.158883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.187889 Printed all double excitations greater than 0.068541 ******************************************************************************* -------------------------- 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 0.3469960577 9.4422430461 2 0.6901126476 18.7789204025 3 0.6926579272 18.8481809826 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.963567144326817 @@ 5 2 -198.620450554436161 @@ 5 3 -198.617905274873920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4248 % Double Excitation Contribution (+/-): 0.1200 % / 0.4551 % ||T1||/||T2|| : 13.1476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.977742 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004015 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009407 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011552 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008049 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005314 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004129 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003217 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008421 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008421 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003467 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013768 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004635 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004607 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004607 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013491 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006532 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005465 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006340 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006340 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009993 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005621 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003385 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003385 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010428 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008921 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006386 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003740 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008258 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004751 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004290 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004194 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005582 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006949 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003139 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003700 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003853 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006418 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003853 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006418 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004290 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004194 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003914 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005582 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006949 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003139 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003700 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003155 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005704 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003133 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005101 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004934 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003336 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005149 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003501 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004528 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003036 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003708 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003336 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005149 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003501 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004528 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003036 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003708 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003577 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003218 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003288 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003217 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006391 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003890 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005480 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003078 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004386 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003737 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004723 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004513 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003455 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003389 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007942 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010252 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003890 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005480 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003078 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004386 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003737 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004723 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004513 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003455 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003389 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007942 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010252 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003262 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003262 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003065 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003065 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004410 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004099 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009331 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003061 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004978 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003484 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005373 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003665 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005502 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006023 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004198 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003262 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003262 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003065 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003065 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004410 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004099 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009331 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003061 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004978 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003484 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005373 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003665 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005502 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006023 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2518 % Double Excitation Contribution (+/-): 0.1195 % / 98.6287 % ||T1||/||T2|| : 0.1126 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 | | -0.072959 | | 3 7 | 1 1 | 90 | | 0.072959 | | 6 2 | 1 1 | 43 | | 0.026106 | | 7 3 | 1 1 | 50 | | -0.026106 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689578 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.689578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.022377 Printed all double excitations greater than 0.198744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7392 % Double Excitation Contribution (+/-): 0.1149 % / 98.1459 % ||T1||/||T2|| : 0.1330 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 | | -0.081439 | | 3 7 | 1 1 | 90 | | -0.081439 | | 5 1 | 1 2 | 15 | | -0.036038 | | 5 1 | 1 3 | 29 | | -0.034803 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.687739 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.687739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.026376 Printed all double excitations greater than 0.198253 ******************************************************************************* -------------------------- 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 0.3805700538 10.3558379539 2 0.8495947700 23.1186497085 3 0.9554856374 26.0000867860 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.929993148210940 @@ 6 2 -198.460968432082467 @@ 6 3 -198.355077564667567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2565 % Double Excitation Contribution : 9.7435 % ||T1||/||T2|| : 3.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.938676 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.251721 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.064837 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190007 Printed all double excitations greater than 0.062429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3292 % Double Excitation Contribution : 4.6708 % ||T1||/||T2|| : 4.5177 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 | | 0.965763 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.105364 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053341 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047426 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3578 % Double Excitation Contribution : 88.6422 % ||T1||/||T2|| : 0.3580 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 | | 0.201745 | | 5 2 | 1 1 | 22 | | 0.237935 | | 5 2 | 2 1 | 23 | | -0.103426 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.893502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.067403 Printed all double excitations greater than 0.188300 ******************************************************************************* -------------------------- 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 0.3485523307 9.4845913878 2 0.8268239457 22.4990240617 3 0.8868809255 24.1332576114 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.962010871361088 @@ 6 2 -198.483739256308269 @@ 6 3 -198.423682276584060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1425 % Double Excitation Contribution (+/-): 0.1740 % / 1.6835 % ||T1||/||T2|| : 7.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.976433 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.096575 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028985 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3074 % Double Excitation Contribution (+/-): 0.4080 % / 1.2846 % ||T1||/||T2|| : 7.6211 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 | | 0.973604 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.052077 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.050869 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6039 % Double Excitation Contribution (+/-): 2.2892 % / 76.1069 % ||T1||/||T2|| : 0.5250 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 | | -0.093465 | | 1 6 | 2 1 | 54 | | 0.294520 | | 5 2 | 1 1 | 22 | | 0.300620 | | 5 2 | 2 1 | 23 | | -0.119938 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.827775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.092960 Printed all double excitations greater than 0.177083 ******************************************************************************* -------------------------- 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 0.3805700538 10.3558379539 2 0.8495947700 23.1186497085 3 0.9554856374 26.0000867860 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.929993148210940 @@ 7 2 -198.460968432082467 @@ 7 3 -198.355077564667567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2565 % Double Excitation Contribution : 9.7435 % ||T1||/||T2|| : 3.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.938676 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.251721 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.064837 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190007 Printed all double excitations greater than 0.062429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3292 % Double Excitation Contribution : 4.6708 % ||T1||/||T2|| : 4.5177 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 | | 0.965763 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.105364 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053341 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052210 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3578 % Double Excitation Contribution : 88.6422 % ||T1||/||T2|| : 0.3580 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 | | 0.201745 | | 5 3 | 1 1 | 25 | | 0.237935 | | 5 3 | 2 1 | 26 | | -0.103426 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.893502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.067403 Printed all double excitations greater than 0.188300 ******************************************************************************* -------------------------- 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 0.3485523307 9.4845913878 2 0.8268239457 22.4990240617 3 0.8868809255 24.1332576114 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.962010871361088 @@ 7 2 -198.483739256308269 @@ 7 3 -198.423682276584088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1425 % Double Excitation Contribution (+/-): 0.1740 % / 1.6835 % ||T1||/||T2|| : 7.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.976433 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.096575 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028985 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3074 % Double Excitation Contribution (+/-): 0.4080 % / 1.2846 % ||T1||/||T2|| : 7.6211 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 | | 0.973604 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.052077 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.050869 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6039 % Double Excitation Contribution (+/-): 2.2892 % / 76.1069 % ||T1||/||T2|| : 0.5250 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 | | -0.093465 | | 1 7 | 2 1 | 57 | | 0.294520 | | 5 3 | 1 1 | 25 | | 0.300620 | | 5 3 | 2 1 | 26 | | -0.119938 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.827775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.092960 Printed all double excitations greater than 0.177083 ******************************************************************************* -------------------------- 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 0.6868228706 18.6894010165 2 0.9747590630 26.5245433745 3 0.9753585108 26.5408551809 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.623740331436863 @@ 8 2 -198.335804139087230 @@ 8 3 -198.335204691215836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2903 % Double Excitation Contribution : 99.7097 % ||T1||/||T2|| : 0.0540 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 | | 0.034644 | | 3 6 | 1 1 | 30 | | -0.034644 | | 6 3 | 1 1 | 17 | | -0.013831 | | 7 2 | 1 1 | 10 | | 0.013831 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.693308 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010775 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3042 % Double Excitation Contribution : 4.6958 % ||T1||/||T2|| : 4.5051 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 | | 0.685454 | | 3 6 | 1 1 | 30 | | 0.685454 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.075313 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.075313 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.048114 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.048114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9194 % Double Excitation Contribution : 4.0806 % ||T1||/||T2|| : 4.8483 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 | | -0.686919 | | 3 6 | 1 1 | 30 | | 0.686920 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.076040 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.076040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040401 ******************************************************************************* -------------------------- 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 0.6901127046 18.7789219542 2 0.9501863310 25.8558853251 3 0.9720838793 26.4517479240 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.620450497411127 @@ 8 2 -198.360376871009294 @@ 8 3 -198.338479322750061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2517 % Double Excitation Contribution (+/-): 0.1195 % / 98.6288 % ||T1||/||T2|| : 0.1126 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 | | -0.072956 | | 3 6 | 1 1 | 30 | | -0.072956 | | 6 3 | 1 1 | 17 | | 0.026104 | | 7 2 | 1 1 | 10 | | 0.026104 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689580 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.689580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.022376 Printed all double excitations greater than 0.198744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6916 % Double Excitation Contribution (+/-): 0.3508 % / 0.9577 % ||T1||/||T2|| : 8.6849 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 | | 0.691828 | | 3 6 | 1 1 | 30 | | 0.691828 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037768 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.037768 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029392 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8958 % Double Excitation Contribution (+/-): 0.3935 % / 1.7106 % ||T1||/||T2|| : 6.8209 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 | | -0.693563 | | 3 6 | 1 1 | 30 | | 0.693563 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037862 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.037862 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029172 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.054929 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.029172 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.054929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029011 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 : -199.3105632020535722 Iter. 1: Coupled cluster CC3 energy : -199.3275203857358804 Iter. 2: Coupled cluster CC3 energy : -199.3265663563309715 Iter. 3: Coupled cluster CC3 energy : -199.3273659900351333 Iter. 4: Coupled cluster CC3 energy : -199.3274265777460812 Iter. 5: Coupled cluster CC3 energy : -199.3274047391737440 Iter. 6: Coupled cluster CC3 energy : -199.3274041590693457 Iter. 7: Coupled cluster CC3 energy : -199.3274050797153620 Iter. 8: Coupled cluster CC3 energy : -199.3274043157618109 Iter. 9: Coupled cluster CC3 energy : -199.3274045185072794 Iter. 10: Coupled cluster CC3 energy : -199.3274044242652110 Iter. 11: Coupled cluster CC3 energy : -199.3274044638382065 Iter. 12: Coupled cluster CC3 energy : -199.3274044663290852 CC3 energy converged to within 0.10D-07 is -199.327404466329 Final 2-norm of the CC vector function: 1.62230655D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total RSTAR energy: -199.3105632021 Total CC3 energy: -199.3274044663 +--------------------------------------------+ ! 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= 0.971020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4609325769 12.5426134438 2 0.4773265000 12.9887147849 3 0.8969418213 24.4070285144 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.866471889471114 @@ 1 2 -198.850077966337267 @@ 1 3 -198.430462644991252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1562 % Double Excitation Contribution : 99.8438 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009732 | | 3 3 | 1 1 | 47 | | 0.009732 | | 6 6 | 1 1 | 82 | | 0.024176 | | 7 7 | 1 1 | 89 | | -0.024176 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633897 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633897 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.242262 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.242262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.007905 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5983 % Double Excitation Contribution : 99.4017 % ||T1||/||T2|| : 0.0776 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 | | 0.064724 | | 6 6 | 1 1 | 82 | | -0.024347 | | 7 7 | 1 1 | 89 | | -0.024347 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.618289 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.618289 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.272185 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.272185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.015470 Printed all double excitations greater than 0.199401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1548 % Double Excitation Contribution : 48.8452 % ||T1||/||T2|| : 1.0234 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 | | -0.695804 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.482225 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.145563 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.285094 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.285094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.143045 Printed all double excitations greater than 0.139779 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= 0.896942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463325 12.607715 2 0.479502 13.047918 3 0.898734 24.455809 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= 0.898734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463270 12.606224 2 0.479452 13.046560 3 0.898707 24.455051 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.428697842993785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1581 % Double Excitation Contribution : 99.8419 % ||T1||/||T2|| : 0.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009805 | | 3 3 | 1 1 | 47 | | 0.009805 | | 6 6 | 1 1 | 82 | | 0.024338 | | 7 7 | 1 1 | 89 | | -0.024338 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633206 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633206 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243770 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.243770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.007952 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6011 % Double Excitation Contribution : 99.3989 % ||T1||/||T2|| : 0.0778 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 | | 0.064803 | | 6 6 | 1 1 | 82 | | -0.024485 | | 7 7 | 1 1 | 89 | | -0.024485 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.617757 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.617757 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.273215 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.273215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.015506 Printed all double excitations greater than 0.199398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8222 % Double Excitation Contribution : 48.1778 % ||T1||/||T2|| : 1.0371 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 | | -0.700298 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.481886 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.146008 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.280029 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.280029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.143975 Printed all double excitations greater than 0.138821 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= 0.479452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475317 12.934028 2 0.490498 13.347129 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= 0.490498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475026 12.926105 2 0.490231 13.339855 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= 0.490231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475032 12.926290 2 0.490237 13.340026 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.837167533651211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1666 % Double Excitation Contribution : 99.8334 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010212 | | 3 3 | 1 1 | 47 | | 0.010212 | | 6 6 | 1 1 | 82 | | 0.025029 | | 7 7 | 1 1 | 89 | | -0.025029 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.630050 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.630050 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250620 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.008164 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6155 % Double Excitation Contribution : 99.3845 % ||T1||/||T2|| : 0.0787 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 | | 0.065268 | | 6 6 | 1 1 | 82 | | -0.025138 | | 7 7 | 1 1 | 89 | | -0.025138 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615327 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615327 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.277872 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.015691 Printed all double excitations greater than 0.199384 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475432 12.937168 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475422 12.936893 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.851982368935438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1669 % Double Excitation Contribution : 99.8331 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010216 | | 3 3 | 1 1 | 47 | | 0.010216 | | 6 6 | 1 1 | 82 | | 0.025057 | | 7 7 | 1 1 | 89 | | -0.025057 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629956 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629956 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250809 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.008171 Printed all double excitations greater than 0.199833 -------------------------- 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= 1.064622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9206779073 25.0529202682 2 1.0078965118 27.4262592277 3 1.0640342041 28.9538435402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.406726559065504 @@ 1 2 -198.319507954484010 @@ 1 3 -198.263370262232968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8231 % Double Excitation Contribution (+/-): 0.2843 % / 1.8927 % ||T1||/||T2|| : 6.7034 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 | | 0.938929 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.3723 % / 0.7689 % ||T1||/||T2|| : 9.3072 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 | | 0.446708 | | 2 2 | 1 1 | 40 | | 0.416592 | | 3 3 | 1 1 | 47 | | 0.416592 | | 6 6 | 1 1 | 82 | | 0.440416 | | 7 7 | 1 1 | 89 | | 0.440416 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7962 % Double Excitation Contribution (+/-): 0.2249 % / 0.9788 % ||T1||/||T2|| : 9.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.473853 | | 3 3 | 1 1 | 47 | | -0.473853 | | 6 6 | 1 1 | 82 | | 0.517553 | | 7 7 | 1 1 | 89 | | -0.517553 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021943 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= 1.064034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920678 25.052921 2 1.007896 27.426247 3 1.064034 28.953826 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.263370888520598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8231 % Double Excitation Contribution (+/-): 0.2843 % / 1.8927 % ||T1||/||T2|| : 6.7035 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 | | 0.938929 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.3723 % / 0.7689 % ||T1||/||T2|| : 9.3071 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 | | 0.446708 | | 2 2 | 1 1 | 40 | | 0.416592 | | 3 3 | 1 1 | 47 | | 0.416592 | | 6 6 | 1 1 | 82 | | 0.440416 | | 7 7 | 1 1 | 89 | | 0.440416 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7962 % Double Excitation Contribution (+/-): 0.2249 % / 0.9788 % ||T1||/||T2|| : 9.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.473853 | | 3 3 | 1 1 | 47 | | -0.473853 | | 6 6 | 1 1 | 82 | | 0.517553 | | 7 7 | 1 1 | 89 | | -0.517553 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021943 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= 1.007896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920793 25.056057 2 1.007903 27.426445 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.319501126681160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8307 % Double Excitation Contribution (+/-): 0.2833 % / 1.8860 % ||T1||/||T2|| : 6.7155 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 | | 0.938862 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8627 % Double Excitation Contribution (+/-): 0.3715 % / 0.7659 % ||T1||/||T2|| : 9.3234 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 | | 0.446481 | | 2 2 | 1 1 | 40 | | 0.416576 | | 3 3 | 1 1 | 47 | | 0.416576 | | 6 6 | 1 1 | 82 | | 0.440482 | | 7 7 | 1 1 | 89 | | 0.440482 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021557 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021329 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920961 25.060631 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920961 25.060631 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.406443191672594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.2815 % / 1.8762 % ||T1||/||T2|| : 6.7339 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 | | 0.938776 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029378 ******************************************************************************* -------------------------- 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= 1.026299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228613427 6.0643656218 2 0.9286341753 25.2694213343 3 0.9444735105 25.7004315712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.104543123625689 @@ 2 2 -198.398770291040705 @@ 2 3 -198.382930955796127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2484 % Double Excitation Contribution : 6.7516 % ||T1||/||T2|| : 3.7164 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 | | 0.953517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.194518 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193130 Printed all double excitations greater than 0.051968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7543 % Double Excitation Contribution : 12.2457 % ||T1||/||T2|| : 2.6770 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 | | 0.909579 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.086432 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073664 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226596 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.073079 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.187355 Printed all double excitations greater than 0.069988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2485 % Double Excitation Contribution : 93.7515 % ||T1||/||T2|| : 0.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | 0.060642 | | 5 6 | 1 1 | 52 | | 0.182415 | | 5 6 | 2 1 | 53 | | 0.137491 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.229391 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.049994 Printed all double excitations greater than 0.193651 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= 0.944474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223008 6.068348 2 0.928728 25.271966 3 0.946853 25.765175 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= 0.946853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223004 6.068253 2 0.928728 25.271979 3 0.946784 25.763302 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.380620520437134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2782 % Double Excitation Contribution : 6.7218 % ||T1||/||T2|| : 3.7252 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 | | 0.953683 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193922 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9836 % Double Excitation Contribution : 11.0164 % ||T1||/||T2|| : 2.8421 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 | | 0.915677 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.079452 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073972 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.198799 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077465 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.188662 Printed all double excitations greater than 0.066382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8858 % Double Excitation Contribution : 94.1142 % ||T1||/||T2|| : 0.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | 0.062305 | | 5 6 | 1 1 | 52 | | 0.180876 | | 5 6 | 2 1 | 53 | | 0.125286 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.231007 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.905668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.048521 Printed all double excitations greater than 0.194025 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= 0.928728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223036 6.069115 2 0.928744 25.272422 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.398660002519108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2846 % Double Excitation Contribution : 6.7154 % ||T1||/||T2|| : 3.7271 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 | | 0.953719 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193788 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2046 % Double Excitation Contribution : 10.7954 % ||T1||/||T2|| : 2.8746 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 | | 0.916710 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.078095 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074038 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193413 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.078270 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.188896 Printed all double excitations greater than 0.065713 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224181 6.100265 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224179 6.100226 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.103225286579317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4984 % Double Excitation Contribution : 6.5016 % ||T1||/||T2|| : 3.7922 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 | | 0.954909 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.189451 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.053298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050997 ******************************************************************************* -------------------------- 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= 1.002451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732651554 4.7147847135 2 0.8949488103 24.3527959245 3 0.9019910995 24.5444263615 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.154139310939257 @@ 2 2 -198.432455656058949 @@ 2 3 -198.425413366863381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4004 % Double Excitation Contribution (+/-): 0.2208 % / 1.3788 % ||T1||/||T2|| : 7.8432 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 | | 0.976853 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.077126 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025426 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2149 % Double Excitation Contribution (+/-): 2.8856 % / 71.8994 % ||T1||/||T2|| : 0.5807 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 | | 0.213313 | | 1 2 | 2 1 | 23 | | 0.105674 | | 5 6 | 1 1 | 52 | | 0.243601 | | 5 6 | 2 1 | 53 | | 0.338748 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.804874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.100429 Printed all double excitations greater than 0.172957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0383 % Double Excitation Contribution (+/-): 0.4775 % / 4.4841 % ||T1||/||T2|| : 4.3766 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 | | 0.351610 | | 5 6 | 2 1 | 53 | | 0.894408 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.047282 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.162235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044550 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= 0.901991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173410 4.718736 2 0.897714 24.428048 3 0.902276 24.552186 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= 0.902276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173410 4.718735 2 0.897708 24.427865 3 0.902276 24.552171 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.425128744076488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.2203 % / 1.3712 % ||T1||/||T2|| : 7.8635 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 | | 0.976913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076809 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025376 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0844 % Double Excitation Contribution (+/-): 2.5375 % / 60.3782 % ||T1||/||T2|| : 0.7677 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 | | 0.259860 | | 5 6 | 1 1 | 52 | | 0.246616 | | 5 6 | 2 1 | 53 | | 0.462144 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.735536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.121794 Printed all double excitations greater than 0.158639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0365 % Double Excitation Contribution (+/-): 0.5961 % / 9.3674 % ||T1||/||T2|| : 3.0061 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 | | 0.332874 | | 5 6 | 2 1 | 53 | | 0.874813 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.067234 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.267325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189775 Printed all double excitations greater than 0.063130 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= 0.897708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173414 4.718833 2 0.897823 24.431011 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= 0.897823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173414 4.718833 2 0.897821 24.430949 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.429583565051558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4087 % Double Excitation Contribution (+/-): 0.2203 % / 1.3710 % ||T1||/||T2|| : 7.8640 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 | | 0.976915 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076798 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025375 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9221 % Double Excitation Contribution (+/-): 2.5122 % / 59.5657 % ||T1||/||T2|| : 0.7816 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 | | 0.262687 | | 5 6 | 1 1 | 52 | | 0.246616 | | 5 6 | 2 1 | 53 | | 0.469832 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.730421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.123162 Printed all double excitations greater than 0.157579 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174387 4.745311 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174387 4.745310 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.153017527984048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4562 % Double Excitation Contribution (+/-): 0.2172 % / 1.3267 % ||T1||/||T2|| : 7.9858 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 | | 0.977267 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.074954 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025051 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024850 ******************************************************************************* -------------------------- 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= 1.026299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228613427 6.0643656219 2 0.9286341753 25.2694213343 3 0.9444735105 25.7004315712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.104543123625689 @@ 3 2 -198.398770291040705 @@ 3 3 -198.382930955796127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2484 % Double Excitation Contribution : 6.7516 % ||T1||/||T2|| : 3.7164 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 | | 0.953517 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.194518 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193130 Printed all double excitations greater than 0.051968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7543 % Double Excitation Contribution : 12.2457 % ||T1||/||T2|| : 2.6770 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 | | 0.909579 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.086432 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073664 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226596 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.073079 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.187355 Printed all double excitations greater than 0.069988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2485 % Double Excitation Contribution : 93.7515 % ||T1||/||T2|| : 0.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.060642 | | 5 7 | 1 1 | 55 | | 0.182415 | | 5 7 | 2 1 | 56 | | 0.137491 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.229391 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.049994 Printed all double excitations greater than 0.193651 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= 0.944474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223008 6.068348 2 0.928728 25.271966 3 0.946853 25.765175 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= 0.946853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223004 6.068253 2 0.928728 25.271979 3 0.946784 25.763302 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.380620520437134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2782 % Double Excitation Contribution : 6.7218 % ||T1||/||T2|| : 3.7252 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 | | 0.953683 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193922 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9836 % Double Excitation Contribution : 11.0164 % ||T1||/||T2|| : 2.8421 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 | | 0.915677 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.079452 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073972 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.198799 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077465 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.188662 Printed all double excitations greater than 0.066382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8858 % Double Excitation Contribution : 94.1142 % ||T1||/||T2|| : 0.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.062305 | | 5 7 | 1 1 | 55 | | 0.180876 | | 5 7 | 2 1 | 56 | | 0.125286 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.231007 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.905668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.048521 Printed all double excitations greater than 0.194025 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= 0.928728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223036 6.069115 2 0.928744 25.272422 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.398660002519108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2846 % Double Excitation Contribution : 6.7154 % ||T1||/||T2|| : 3.7271 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 | | 0.953719 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193788 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2046 % Double Excitation Contribution : 10.7954 % ||T1||/||T2|| : 2.8746 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 | | 0.916710 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.078095 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074038 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193413 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.078270 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.188896 Printed all double excitations greater than 0.065713 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224181 6.100265 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224179 6.100226 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.103225286579288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4984 % Double Excitation Contribution : 6.5016 % ||T1||/||T2|| : 3.7922 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 | | 0.954909 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.189451 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.053298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050997 ******************************************************************************* -------------------------- 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= 1.002451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732651554 4.7147847135 2 0.8949488103 24.3527959245 3 0.9019910995 24.5444263615 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.154139310939229 @@ 3 2 -198.432455656058949 @@ 3 3 -198.425413366863353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4004 % Double Excitation Contribution (+/-): 0.2208 % / 1.3788 % ||T1||/||T2|| : 7.8432 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 | | 0.976853 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.077126 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034871 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2149 % Double Excitation Contribution (+/-): 2.8856 % / 71.8994 % ||T1||/||T2|| : 0.5807 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 | | 0.213313 | | 1 3 | 2 1 | 26 | | 0.105674 | | 5 7 | 1 1 | 55 | | 0.243601 | | 5 7 | 2 1 | 56 | | 0.338748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.804874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.100429 Printed all double excitations greater than 0.172957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0383 % Double Excitation Contribution (+/-): 0.4775 % / 4.4841 % ||T1||/||T2|| : 4.3766 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 | | 0.351610 | | 5 7 | 2 1 | 56 | | 0.894408 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.047282 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.162235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044550 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= 0.901991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173410 4.718736 2 0.897714 24.428048 3 0.902276 24.552186 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= 0.902276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173410 4.718735 2 0.897708 24.427865 3 0.902276 24.552171 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.425128744076488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.2203 % / 1.3712 % ||T1||/||T2|| : 7.8635 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 | | 0.976913 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076809 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0844 % Double Excitation Contribution (+/-): 2.5375 % / 60.3782 % ||T1||/||T2|| : 0.7677 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 | | 0.259860 | | 5 7 | 1 1 | 55 | | 0.246616 | | 5 7 | 2 1 | 56 | | 0.462144 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.735536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.121794 Printed all double excitations greater than 0.158639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0365 % Double Excitation Contribution (+/-): 0.5961 % / 9.3674 % ||T1||/||T2|| : 3.0061 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 | | 0.332874 | | 5 7 | 2 1 | 56 | | 0.874813 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.067234 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.267325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189775 Printed all double excitations greater than 0.063130 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= 0.897708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173414 4.718833 2 0.897823 24.431011 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= 0.897823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173414 4.718833 2 0.897821 24.430949 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.429583565051558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4087 % Double Excitation Contribution (+/-): 0.2203 % / 1.3710 % ||T1||/||T2|| : 7.8640 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 | | 0.976915 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076798 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9221 % Double Excitation Contribution (+/-): 2.5122 % / 59.5657 % ||T1||/||T2|| : 0.7816 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 | | 0.262687 | | 5 7 | 1 1 | 55 | | 0.246616 | | 5 7 | 2 1 | 56 | | 0.469832 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.730421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.123162 Printed all double excitations greater than 0.157579 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174387 4.745311 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174387 4.745310 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.153017527984048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4562 % Double Excitation Contribution (+/-): 0.2172 % / 1.3267 % ||T1||/||T2|| : 7.9858 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 | | 0.977267 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.074954 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034167 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024850 ******************************************************************************* -------------------------- 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= 1.104069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4563958237 12.4191621097 2 0.9420612677 25.6347911039 3 1.1010975720 29.9623890854 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.871008642657699 @@ 4 2 -198.385343198657011 @@ 4 3 -198.226306894290673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0796 % Double Excitation Contribution : 99.9204 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.006907 | | 3 2 | 1 1 | 10 | | 0.006907 | | 6 7 | 1 1 | 37 | | -0.017245 | | 7 6 | 1 1 | 30 | | -0.017245 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916220 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.005642 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8735 % Double Excitation Contribution : 99.1265 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.059035 | | 3 2 | 1 1 | 10 | | 0.059035 | | 6 7 | 1 1 | 37 | | 0.028018 | | 7 6 | 1 1 | 30 | | 0.028018 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340146 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.018692 Printed all double excitations greater than 0.199125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0086 % Double Excitation Contribution : 3.9914 % ||T1||/||T2|| : 4.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.435085 | | 3 2 | 1 1 | 10 | | -0.435085 | | 6 7 | 1 1 | 37 | | 0.538225 | | 7 6 | 1 1 | 30 | | -0.538225 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047947 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047947 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041358 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039957 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456501 12.422018 2 0.942251 25.639958 3 1.101097 29.962361 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.226307934645206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0796 % Double Excitation Contribution : 99.9204 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.006906 | | 3 2 | 1 1 | 10 | | 0.006906 | | 6 7 | 1 1 | 37 | | -0.017243 | | 7 6 | 1 1 | 30 | | -0.017243 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916180 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.005642 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8741 % Double Excitation Contribution : 99.1259 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.059057 | | 3 2 | 1 1 | 10 | | 0.059057 | | 6 7 | 1 1 | 37 | | 0.028025 | | 7 6 | 1 1 | 30 | | 0.028025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340240 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.018699 Printed all double excitations greater than 0.199124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0091 % Double Excitation Contribution : 3.9909 % ||T1||/||T2|| : 4.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.435080 | | 3 2 | 1 1 | 10 | | -0.435080 | | 6 7 | 1 1 | 37 | | 0.538232 | | 7 6 | 1 1 | 30 | | -0.538232 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047944 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047944 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041350 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039955 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= 0.942251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461872 12.568180 2 0.951889 25.902230 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= 0.951889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461559 12.559656 2 0.951332 25.887060 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= 0.951332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461577 12.560151 2 0.951364 25.887940 Converged root to diff. -0.000032 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.376040146023740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0816 % Double Excitation Contribution : 99.9184 % ||T1||/||T2|| : 0.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.007042 | | 3 2 | 1 1 | 10 | | 0.007042 | | 6 7 | 1 1 | 37 | | -0.017474 | | 7 6 | 1 1 | 30 | | -0.017474 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.914145 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.350058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.005712 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0066 % Double Excitation Contribution : 98.9934 % ||T1||/||T2|| : 0.1008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.062985 | | 3 2 | 1 1 | 10 | | 0.062985 | | 6 7 | 1 1 | 37 | | 0.031071 | | 7 6 | 1 1 | 30 | | 0.031071 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.343940 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.906708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.020066 Printed all double excitations greater than 0.198991 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475781 12.946660 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475412 12.936607 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475421 12.936869 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.851983249421750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0869 % Double Excitation Contribution : 99.9131 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.007377 | | 3 2 | 1 1 | 10 | | 0.007377 | | 6 7 | 1 1 | 37 | | -0.018073 | | 7 6 | 1 1 | 30 | | -0.018073 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.909078 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.361953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.005895 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- 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= 1.091701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4313737816 11.7382777099 2 0.8721147874 23.7314505540 3 1.0640366281 28.9539094995 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.896030684703504 @@ 4 2 -198.455289678971980 @@ 4 3 -198.263367838271819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2920 % Double Excitation Contribution (+/-): 0.1160 % / 99.5920 % ||T1||/||T2|| : 0.0541 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 | | -0.033597 | | 7 6 | 1 1 | 30 | | 0.033597 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939931 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.268189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.010807 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8167 % Double Excitation Contribution (+/-): 0.1206 % / 98.0627 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.088098 | | 3 2 | 1 1 | 10 | | -0.088098 | | 6 7 | 1 1 | 37 | | 0.031488 | | 7 6 | 1 1 | 30 | | -0.031488 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.263729 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.930245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.026957 Printed all double excitations greater than 0.198175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7939 % Double Excitation Contribution (+/-): 0.2253 % / 0.9808 % ||T1||/||T2|| : 9.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.473898 | | 3 2 | 1 1 | 10 | | 0.473898 | | 6 7 | 1 1 | 37 | | 0.517500 | | 7 6 | 1 1 | 30 | | 0.517500 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022806 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022806 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.026010 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.026010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432471 11.768148 2 0.873825 23.777990 3 1.064035 28.953876 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.263369065979504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2936 % Double Excitation Contribution (+/-): 0.1160 % / 99.5904 % ||T1||/||T2|| : 0.0543 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 | | -0.033702 | | 7 6 | 1 1 | 30 | | 0.033702 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939505 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.269511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.010836 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8532 % Double Excitation Contribution (+/-): 0.1204 % / 98.0264 % ||T1||/||T2|| : 0.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.088895 | | 3 2 | 1 1 | 10 | | -0.088895 | | 6 7 | 1 1 | 37 | | 0.032115 | | 7 6 | 1 1 | 30 | | -0.032115 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.264821 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.929612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.027226 Printed all double excitations greater than 0.198138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7958 % Double Excitation Contribution (+/-): 0.2250 % / 0.9792 % ||T1||/||T2|| : 9.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.473899 | | 3 2 | 1 1 | 10 | | 0.473899 | | 6 7 | 1 1 | 37 | | 0.517509 | | 7 6 | 1 1 | 30 | | 0.517509 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022781 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022781 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.025966 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.025966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021947 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= 0.873825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439554 11.960878 2 0.884824 24.077294 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= 0.884824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439165 11.950293 2 0.884223 24.060921 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= 0.884223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439186 11.950872 2 0.884255 24.061800 Converged root to diff. -0.000032 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.443149570280752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3033 % Double Excitation Contribution (+/-): 0.1158 % / 99.5809 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011100 | | 3 2 | 1 1 | 10 | | -0.011100 | | 6 7 | 1 1 | 37 | | -0.034314 | | 7 6 | 1 1 | 30 | | 0.034314 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.936932 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.277303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.011014 Printed all double excitations greater than 0.199696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0968 % Double Excitation Contribution (+/-): 0.1200 % / 97.7832 % ||T1||/||T2|| : 0.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.094035 | | 3 2 | 1 1 | 10 | | -0.094035 | | 6 7 | 1 1 | 37 | | 0.036065 | | 7 6 | 1 1 | 30 | | -0.036065 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.271198 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.925687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.028961 Printed all double excitations greater than 0.197892 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453280 12.334366 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452878 12.323439 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452890 12.323750 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.874514957148108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3230 % Double Excitation Contribution (+/-): 0.1155 % / 99.5615 % ||T1||/||T2|| : 0.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011618 | | 3 2 | 1 1 | 10 | | -0.011618 | | 6 7 | 1 1 | 37 | | -0.035531 | | 7 6 | 1 1 | 30 | | 0.035531 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.931982 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.291779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.011366 Printed all double excitations greater than 0.199677 ******************************************************************************* -------------------------- 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= 1.052520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110289782 16.6269442892 2 0.8589645050 23.3736131695 3 0.9115284907 24.8039519786 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.716375488130183 @@ 5 2 -198.468439961285753 @@ 5 3 -198.415875975634890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6074 % Double Excitation Contribution : 5.3926 % ||T1||/||T2|| : 4.1885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922702 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129533 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.066523 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.066523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2499 % Double Excitation Contribution : 98.7501 % ||T1||/||T2|| : 0.1125 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 | | 0.074609 | | 3 7 | 1 1 | 90 | | -0.074609 | | 6 2 | 1 1 | 43 | | 0.024129 | | 7 3 | 1 1 | 50 | | -0.024129 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.684041 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.684041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.022360 Printed all double excitations greater than 0.198746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7606 % Double Excitation Contribution : 93.2394 % ||T1||/||T2|| : 0.2693 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 | | -0.072065 | | 3 7 | 1 1 | 90 | | -0.072065 | | 5 1 | 1 2 | 15 | | 0.218004 | | 5 1 | 1 3 | 29 | | 0.084864 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.651947 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.651947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.052002 Printed all double excitations greater than 0.193121 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= 0.911528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611887 16.650295 2 0.868406 23.630532 3 0.919605 25.023734 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= 0.919605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611840 16.649008 2 0.867889 23.616465 3 0.919163 25.011711 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= 0.919163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611842 16.649075 2 0.867917 23.617235 3 0.919188 25.012371 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.408216713040161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6440 % Double Excitation Contribution : 5.3560 % ||T1||/||T2|| : 4.2036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129456 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065404 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5051 % Double Excitation Contribution : 98.4949 % ||T1||/||T2|| : 0.1236 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 | | 0.082312 | | 3 7 | 1 1 | 90 | | -0.082312 | | 6 2 | 1 1 | 43 | | 0.025427 | | 7 3 | 1 1 | 50 | | -0.025427 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.682561 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.682561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.024537 Printed all double excitations greater than 0.198489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1086 % Double Excitation Contribution : 92.8914 % ||T1||/||T2|| : 0.2766 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 | | -0.077539 | | 3 7 | 1 1 | 90 | | -0.077539 | | 5 1 | 1 2 | 15 | | 0.222348 | | 5 1 | 1 3 | 29 | | 0.083634 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.650069 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.650069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.053324 Printed all double excitations greater than 0.192760 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= 0.867917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612137 16.657104 2 0.871152 23.705259 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= 0.871152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612120 16.656633 2 0.870952 23.699801 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= 0.870952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612121 16.656662 2 0.870964 23.700140 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.456440324113743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6569 % Double Excitation Contribution : 5.3431 % ||T1||/||T2|| : 4.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129408 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065033 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6136 % Double Excitation Contribution : 98.3864 % ||T1||/||T2|| : 0.1281 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 | | 0.085383 | | 3 7 | 1 1 | 90 | | -0.085383 | | 6 2 | 1 1 | 43 | | 0.025936 | | 7 3 | 1 1 | 50 | | -0.025936 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.681972 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.681972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.025406 Printed all double excitations greater than 0.198380 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613473 16.693463 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613467 16.693295 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.713937160548767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7160 % Double Excitation Contribution : 5.2840 % ||T1||/||T2|| : 4.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.921872 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129198 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.063313 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.063313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045974 ******************************************************************************* -------------------------- 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= 0.692658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3493001349 9.5049401751 2 0.5475672389 14.9000625196 3 0.5506883334 14.9849918213 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.978104331437976 @@ 5 2 -198.779837227388640 @@ 5 3 -198.776716132884332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.1287 % / 0.5169 % ||T1||/||T2|| : 12.4055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.977680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004091 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010145 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012470 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008354 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005500 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004320 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003287 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008829 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008829 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003681 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014418 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005023 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004673 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004673 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015395 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007007 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006897 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006897 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010722 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005988 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003591 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003591 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011031 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009145 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006608 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003842 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008818 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005030 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004725 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004455 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006090 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007556 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003378 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003928 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006595 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006595 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004725 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004455 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004113 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006090 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007556 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003378 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003928 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003276 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005386 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005546 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003381 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005197 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003677 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004607 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003608 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003381 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005197 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003677 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004607 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003608 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003626 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003278 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006554 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004134 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005689 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004401 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004644 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004649 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003565 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003443 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008551 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010900 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004134 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005689 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004401 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004644 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004649 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003565 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003443 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008551 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010900 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003324 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003324 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008874 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004712 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004263 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010461 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005420 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003557 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009585 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004730 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005946 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006363 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004374 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003324 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003324 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008874 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004712 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004263 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010461 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005420 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003557 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009585 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004730 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005946 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006363 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5357 % Double Excitation Contribution (+/-): 0.1121 % / 99.3523 % ||T1||/||T2|| : 0.0734 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 | | -0.044573 | | 3 7 | 1 1 | 90 | | 0.044573 | | 6 2 | 1 1 | 43 | | 0.021753 | | 7 3 | 1 1 | 50 | | -0.021753 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690878 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.014638 Printed all double excitations greater than 0.199464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9185 % Double Excitation Contribution (+/-): 0.1073 % / 98.9743 % ||T1||/||T2|| : 0.0963 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 | | -0.046928 | | 3 7 | 1 1 | 90 | | -0.046928 | | 5 1 | 1 2 | 15 | | -0.021849 | | 5 1 | 1 3 | 29 | | -0.053737 | | 6 2 | 1 1 | 43 | | 0.020880 | | 7 3 | 1 1 | 50 | | 0.020880 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689463 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.019167 Printed all double excitations greater than 0.199079 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= 0.550688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349505 9.510522 2 0.550647 14.983874 3 0.553749 15.068269 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= 0.553749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349502 9.510434 2 0.550583 14.982126 3 0.553685 15.066534 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.773719521114288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.1285 % / 0.5152 % ||T1||/||T2|| : 12.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.977688 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5463 % Double Excitation Contribution (+/-): 0.1119 % / 99.3418 % ||T1||/||T2|| : 0.0741 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 | | -0.045093 | | 3 7 | 1 1 | 90 | | 0.045093 | | 6 2 | 1 1 | 43 | | 0.021886 | | 7 3 | 1 1 | 50 | | -0.021886 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.014782 Printed all double excitations greater than 0.199453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9246 % Double Excitation Contribution (+/-): 0.1071 % / 98.9683 % ||T1||/||T2|| : 0.0966 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 | | -0.047524 | | 3 7 | 1 1 | 90 | | -0.047524 | | 5 1 | 1 2 | 15 | | -0.022135 | | 5 1 | 1 3 | 29 | | -0.053078 | | 6 2 | 1 1 | 43 | | 0.020973 | | 7 3 | 1 1 | 50 | | 0.020973 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689419 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.019231 Printed all double excitations greater than 0.199073 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= 0.550583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349505 9.510524 2 0.550649 14.983934 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.776754993408304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.1285 % / 0.5152 % ||T1||/||T2|| : 12.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.977688 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5463 % Double Excitation Contribution (+/-): 0.1119 % / 99.3418 % ||T1||/||T2|| : 0.0741 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 | | -0.045093 | | 3 7 | 1 1 | 90 | | 0.045093 | | 6 2 | 1 1 | 43 | | 0.021886 | | 7 3 | 1 1 | 50 | | -0.021886 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.014782 Printed all double excitations greater than 0.199453 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349779 9.517966 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349779 9.517959 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.977625912625655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.1282 % / 0.5132 % ||T1||/||T2|| : 12.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.977697 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004087 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010103 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012415 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008344 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005492 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004311 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003285 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008807 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008807 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003670 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014390 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005005 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004664 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004664 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015278 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006975 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005613 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006860 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006860 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010692 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005967 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003578 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003578 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010998 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009135 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006601 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003839 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008785 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005017 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004696 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004443 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006052 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007514 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003363 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003913 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003900 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006589 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003900 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006589 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004696 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004443 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004103 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006052 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007514 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003363 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003913 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003261 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005375 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005516 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003386 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005196 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003662 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004601 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003616 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003386 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005196 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003662 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004601 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003616 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003623 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003282 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006548 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004112 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005673 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004406 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004653 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004644 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003561 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003441 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008516 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010868 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004112 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005673 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004406 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004653 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004644 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003561 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003441 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008516 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010868 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008817 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004696 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004255 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010392 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005389 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003555 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009371 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004657 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005912 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006346 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004365 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008817 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004696 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004255 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010392 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005389 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003555 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009371 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004657 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005912 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006346 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003204 ******************************************************************************* -------------------------- 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= 0.955486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3686719851 10.0320750328 2 0.8076290087 21.9767032554 3 0.8488231570 23.0976530520 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.958732481274296 @@ 6 2 -198.519775457608347 @@ 6 3 -198.478581309309760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2751 % Double Excitation Contribution : 15.7249 % ||T1||/||T2|| : 2.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.906698 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.341453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183603 Printed all double excitations greater than 0.079309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0330 % Double Excitation Contribution : 88.9670 % ||T1||/||T2|| : 0.3522 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 | | 0.091569 | | 5 2 | 1 1 | 22 | | 0.308638 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.066432 Printed all double excitations greater than 0.188645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6610 % Double Excitation Contribution : 6.3390 % ||T1||/||T2|| : 3.8439 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 | | 0.958631 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128900 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066097 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061147 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055901 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193557 Printed all double excitations greater than 0.050355 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= 0.848823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369030 10.041824 2 0.810664 22.059287 3 0.848738 23.095338 Converged root to diff. 0.000085 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.478666398583670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4421 % Double Excitation Contribution : 15.5579 % ||T1||/||T2|| : 2.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.907618 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.339202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183785 Printed all double excitations greater than 0.078887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9884 % Double Excitation Contribution : 89.0116 % ||T1||/||T2|| : 0.3514 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 | | 0.092659 | | 5 2 | 1 1 | 22 | | 0.307483 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.066298 Printed all double excitations greater than 0.188692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6846 % Double Excitation Contribution : 6.3154 % ||T1||/||T2|| : 3.8515 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 | | 0.958762 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128172 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066009 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060861 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055586 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193582 Printed all double excitations greater than 0.050261 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= 0.810664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369154 10.045203 2 0.811713 22.087844 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= 0.811713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369151 10.045117 2 0.811685 22.087060 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.515719919729747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4979 % Double Excitation Contribution : 15.5021 % ||T1||/||T2|| : 2.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.907925 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.338450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183845 Printed all double excitations greater than 0.078746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9741 % Double Excitation Contribution : 89.0259 % ||T1||/||T2|| : 0.3511 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 | | 0.093050 | | 5 2 | 1 1 | 22 | | 0.307092 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.066254 Printed all double excitations greater than 0.188707 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370489 10.081506 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370485 10.081410 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.956919441098705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0764 % Double Excitation Contribution : 14.9236 % ||T1||/||T2|| : 2.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.911104 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.330565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184474 Printed all double excitations greater than 0.077262 ******************************************************************************* -------------------------- 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= 0.886881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426318104 9.3234858340 2 0.7319965014 19.9186380403 3 0.8271307989 22.5073739602 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.984772655977082 @@ 6 2 -198.595407964917769 @@ 6 3 -198.500273667450671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0449 % Double Excitation Contribution (+/-): 0.1822 % / 2.7729 % ||T1||/||T2|| : 5.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970627 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136900 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0381 % Double Excitation Contribution (+/-): 2.3186 % / 76.6434 % ||T1||/||T2|| : 0.5162 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 | | 0.162568 | | 5 2 | 1 1 | 22 | | 0.402587 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.091735 Printed all double excitations greater than 0.177721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9398 % Double Excitation Contribution (+/-): 0.5610 % / 1.4992 % ||T1||/||T2|| : 6.8949 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 | | 0.973109 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063495 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031603 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050289 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028707 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= 0.827131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342763 9.327045 2 0.733805 19.967857 3 0.827080 22.505994 Converged root to diff. 0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.500324394403066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0642 % Double Excitation Contribution (+/-): 0.1821 % / 2.7538 % ||T1||/||T2|| : 5.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970738 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136271 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0286 % Double Excitation Contribution (+/-): 2.3190 % / 76.6524 % ||T1||/||T2|| : 0.5160 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 | | 0.163712 | | 5 2 | 1 1 | 22 | | 0.401770 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.091714 Printed all double excitations greater than 0.177732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9451 % Double Excitation Contribution (+/-): 0.5582 % / 1.4967 % ||T1||/||T2|| : 6.9039 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 | | 0.973153 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063316 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031568 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050116 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028670 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= 0.733805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342965 9.332553 2 0.736529 20.041987 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= 0.736529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342963 9.332498 2 0.736451 20.039851 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.590953454821715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0922 % Double Excitation Contribution (+/-): 0.1819 % / 2.7259 % ||T1||/||T2|| : 5.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970898 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.135359 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0173 % Double Excitation Contribution (+/-): 2.3191 % / 76.6636 % ||T1||/||T2|| : 0.5158 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 | | 0.165512 | | 5 2 | 1 1 | 22 | | 0.400550 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.091689 Printed all double excitations greater than 0.177744 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343754 9.354017 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343754 9.354027 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.983650297903722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1956 % Double Excitation Contribution (+/-): 0.1814 % / 2.6230 % ||T1||/||T2|| : 5.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.971492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131937 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033493 ******************************************************************************* -------------------------- 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= 0.955486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3686719851 10.0320750328 2 0.8076290087 21.9767032554 3 0.8488231570 23.0976530520 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.958732481274296 @@ 7 2 -198.519775457608347 @@ 7 3 -198.478581309309760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2751 % Double Excitation Contribution : 15.7249 % ||T1||/||T2|| : 2.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.906698 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.341453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183603 Printed all double excitations greater than 0.079309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0330 % Double Excitation Contribution : 88.9670 % ||T1||/||T2|| : 0.3522 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 | | 0.091569 | | 5 3 | 1 1 | 25 | | 0.308638 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.066432 Printed all double excitations greater than 0.188645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6610 % Double Excitation Contribution : 6.3390 % ||T1||/||T2|| : 3.8439 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 | | 0.958631 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128900 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066097 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061147 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059427 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193557 Printed all double excitations greater than 0.050355 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= 0.848823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369030 10.041824 2 0.810664 22.059287 3 0.848738 23.095338 Converged root to diff. 0.000085 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.478666398583641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4421 % Double Excitation Contribution : 15.5579 % ||T1||/||T2|| : 2.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.907618 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.339202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183785 Printed all double excitations greater than 0.078887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9884 % Double Excitation Contribution : 89.0116 % ||T1||/||T2|| : 0.3514 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 | | 0.092659 | | 5 3 | 1 1 | 25 | | 0.307483 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.066298 Printed all double excitations greater than 0.188692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6846 % Double Excitation Contribution : 6.3154 % ||T1||/||T2|| : 3.8515 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 | | 0.958762 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128172 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066009 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060861 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059196 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193582 Printed all double excitations greater than 0.050261 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= 0.810664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369154 10.045203 2 0.811713 22.087844 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= 0.811713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369151 10.045117 2 0.811685 22.087060 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.515719919729747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4979 % Double Excitation Contribution : 15.5021 % ||T1||/||T2|| : 2.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.907925 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.338450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183845 Printed all double excitations greater than 0.078746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9741 % Double Excitation Contribution : 89.0259 % ||T1||/||T2|| : 0.3511 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 | | 0.093050 | | 5 3 | 1 1 | 25 | | 0.307092 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.066254 Printed all double excitations greater than 0.188707 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370489 10.081506 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370485 10.081410 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.956919441098705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0764 % Double Excitation Contribution : 14.9236 % ||T1||/||T2|| : 2.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.911104 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.330565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184474 Printed all double excitations greater than 0.077262 ******************************************************************************* -------------------------- 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= 0.886881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426318104 9.3234858340 2 0.7319965014 19.9186380403 3 0.8271307989 22.5073739602 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.984772655977054 @@ 7 2 -198.595407964917740 @@ 7 3 -198.500273667450671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0449 % Double Excitation Contribution (+/-): 0.1822 % / 2.7729 % ||T1||/||T2|| : 5.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970627 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136900 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0381 % Double Excitation Contribution (+/-): 2.3186 % / 76.6434 % ||T1||/||T2|| : 0.5162 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 | | 0.162568 | | 5 3 | 1 1 | 25 | | 0.402587 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.091735 Printed all double excitations greater than 0.177721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9398 % Double Excitation Contribution (+/-): 0.5610 % / 1.4992 % ||T1||/||T2|| : 6.8949 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 | | 0.973109 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063495 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031603 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050289 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028707 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= 0.827131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342763 9.327045 2 0.733805 19.967857 3 0.827080 22.505994 Converged root to diff. 0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.500324394403066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0642 % Double Excitation Contribution (+/-): 0.1821 % / 2.7538 % ||T1||/||T2|| : 5.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970738 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136271 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0286 % Double Excitation Contribution (+/-): 2.3190 % / 76.6524 % ||T1||/||T2|| : 0.5160 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 | | 0.163712 | | 5 3 | 1 1 | 25 | | 0.401770 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.091714 Printed all double excitations greater than 0.177732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9451 % Double Excitation Contribution (+/-): 0.5582 % / 1.4967 % ||T1||/||T2|| : 6.9039 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 | | 0.973153 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063316 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031568 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050116 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028670 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= 0.733805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342965 9.332553 2 0.736529 20.041987 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= 0.736529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342963 9.332498 2 0.736451 20.039851 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.590953454821687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0922 % Double Excitation Contribution (+/-): 0.1819 % / 2.7259 % ||T1||/||T2|| : 5.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970898 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.135359 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0173 % Double Excitation Contribution (+/-): 2.3191 % / 76.6636 % ||T1||/||T2|| : 0.5158 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 | | 0.165512 | | 5 3 | 1 1 | 25 | | 0.400550 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.091689 Printed all double excitations greater than 0.177744 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343754 9.354017 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343754 9.354027 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.983650297903722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1956 % Double Excitation Contribution (+/-): 0.1814 % / 2.6230 % ||T1||/||T2|| : 5.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.971492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131937 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033493 ******************************************************************************* -------------------------- 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= 0.975359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5371622189 14.6169275227 2 0.8642426659 23.5172392319 3 0.9744540471 26.5162434706 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.790242247388392 @@ 8 2 -198.463161800448404 @@ 8 3 -198.352950419229813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1226 % Double Excitation Contribution : 99.8774 % ||T1||/||T2|| : 0.0350 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 | | 0.020999 | | 3 6 | 1 1 | 30 | | -0.020999 | | 6 3 | 1 1 | 17 | | -0.010973 | | 7 2 | 1 1 | 10 | | 0.010973 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.007003 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3931 % Double Excitation Contribution : 98.6069 % ||T1||/||T2|| : 0.1189 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 | | -0.079019 | | 3 6 | 1 1 | 30 | | -0.079019 | | 6 3 | 1 1 | 17 | | -0.024879 | | 7 2 | 1 1 | 10 | | -0.024879 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.023606 Printed all double excitations greater than 0.198602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7530 % Double Excitation Contribution : 5.2470 % ||T1||/||T2|| : 4.2495 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 | | -0.682724 | | 3 6 | 1 1 | 30 | | 0.682724 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 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= 0.974454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537185 14.617542 2 0.864303 23.518877 3 0.974453 26.516202 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.352951929713356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1226 % Double Excitation Contribution : 99.8774 % ||T1||/||T2|| : 0.0350 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 | | 0.021001 | | 3 6 | 1 1 | 30 | | -0.021001 | | 6 3 | 1 1 | 17 | | -0.010973 | | 7 2 | 1 1 | 10 | | 0.010973 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.007003 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3931 % Double Excitation Contribution : 98.6069 % ||T1||/||T2|| : 0.1189 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 | | -0.079019 | | 3 6 | 1 1 | 30 | | -0.079019 | | 6 3 | 1 1 | 17 | | -0.024879 | | 7 2 | 1 1 | 10 | | -0.024879 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.023606 Printed all double excitations greater than 0.198602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7530 % Double Excitation Contribution : 5.2470 % ||T1||/||T2|| : 4.2495 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 | | -0.682724 | | 3 6 | 1 1 | 30 | | 0.682724 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 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= 0.864303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539877 14.690799 2 0.871376 23.711355 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= 0.871376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539708 14.686190 2 0.870937 23.699411 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= 0.870937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539718 14.686476 2 0.870965 23.700153 Converged root to diff. -0.000027 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.456439849248738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1248 % Double Excitation Contribution : 99.8752 % ||T1||/||T2|| : 0.0354 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 | | 0.021226 | | 3 6 | 1 1 | 30 | | -0.021226 | | 6 3 | 1 1 | 17 | | -0.011040 | | 7 2 | 1 1 | 10 | | 0.011040 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692706 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.007066 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6091 % Double Excitation Contribution : 98.3909 % ||T1||/||T2|| : 0.1279 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 | | -0.085262 | | 3 6 | 1 1 | 30 | | -0.085262 | | 6 3 | 1 1 | 17 | | -0.025902 | | 7 2 | 1 1 | 10 | | -0.025902 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.681996 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.681996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.025370 Printed all double excitations greater than 0.198384 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547190 14.889801 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547031 14.885479 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547035 14.885571 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.780369772378890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1311 % Double Excitation Contribution : 99.8689 % ||T1||/||T2|| : 0.0362 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 | | 0.021862 | | 3 6 | 1 1 | 30 | | -0.021862 | | 6 3 | 1 1 | 17 | | -0.011202 | | 7 2 | 1 1 | 10 | | 0.011202 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692624 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.007241 Printed all double excitations greater than 0.199869 ******************************************************************************* -------------------------- 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= 0.972084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5410135036 14.7217263090 2 0.7744283501 21.0732673781 3 0.9496869651 25.8422968874 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.786390962736050 @@ 8 2 -198.552976116214296 @@ 8 3 -198.377717501197253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5119 % Double Excitation Contribution (+/-): 0.1127 % / 99.3754 % ||T1||/||T2|| : 0.0717 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 | | -0.043374 | | 3 6 | 1 1 | 30 | | -0.043374 | | 6 3 | 1 1 | 17 | | 0.021473 | | 7 2 | 1 1 | 10 | | 0.021473 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691015 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.014310 Printed all double excitations greater than 0.199487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7967 % Double Excitation Contribution (+/-): 0.1346 % / 98.0688 % ||T1||/||T2|| : 0.1353 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 | | 0.085486 | | 3 6 | 1 1 | 30 | | -0.085486 | | 6 3 | 1 1 | 17 | | 0.036619 | | 7 2 | 1 1 | 10 | | -0.036619 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682471 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.026808 Printed all double excitations greater than 0.198195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2878 % Double Excitation Contribution (+/-): 0.4717 % / 1.2405 % ||T1||/||T2|| : 7.5765 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 | | 0.690318 | | 3 6 | 1 1 | 30 | | 0.690318 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045296 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045296 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035309 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 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= 0.949687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541565 14.736729 2 0.775985 21.115634 3 0.949674 25.841952 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.377730166980882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5139 % Double Excitation Contribution (+/-): 0.1126 % / 99.3735 % ||T1||/||T2|| : 0.0719 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 | | -0.043475 | | 3 6 | 1 1 | 30 | | -0.043475 | | 6 3 | 1 1 | 17 | | 0.021491 | | 7 2 | 1 1 | 10 | | 0.021491 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691006 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.014337 Printed all double excitations greater than 0.199485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8336 % Double Excitation Contribution (+/-): 0.1348 % / 98.0316 % ||T1||/||T2|| : 0.1367 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 | | 0.086449 | | 3 6 | 1 1 | 30 | | -0.086449 | | 6 3 | 1 1 | 17 | | 0.036866 | | 7 2 | 1 1 | 10 | | -0.036866 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682252 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.027082 Printed all double excitations greater than 0.198158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.4710 % / 1.2391 % ||T1||/||T2|| : 7.5815 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 | | 0.690334 | | 3 6 | 1 1 | 30 | | 0.690334 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045261 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045261 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035277 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026154 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= 0.775985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545684 14.848818 2 0.787321 21.424105 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= 0.787321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545424 14.841732 2 0.786620 21.405018 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= 0.786620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545440 14.842168 2 0.786663 21.406178 Converged root to diff. -0.000043 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.540741870522709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5281 % Double Excitation Contribution (+/-): 0.1123 % / 99.3596 % ||T1||/||T2|| : 0.0729 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 | | -0.044198 | | 3 6 | 1 1 | 30 | | -0.044198 | | 6 3 | 1 1 | 17 | | 0.021660 | | 7 2 | 1 1 | 10 | | 0.021660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690921 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.014534 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1155 % Double Excitation Contribution (+/-): 0.1353 % / 97.7492 % ||T1||/||T2|| : 0.1470 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 | | 0.093544 | | 3 6 | 1 1 | 30 | | -0.093544 | | 6 3 | 1 1 | 17 | | 0.038528 | | 7 2 | 1 1 | 10 | | -0.038528 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.680654 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.680654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.029089 Printed all double excitations greater than 0.197873 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550758 14.986890 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550647 14.983856 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550649 14.983920 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.776755522824914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5469 % Double Excitation Contribution (+/-): 0.1119 % / 99.3412 % ||T1||/||T2|| : 0.0742 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 | | -0.045131 | | 3 6 | 1 1 | 30 | | -0.045131 | | 6 3 | 1 1 | 17 | | 0.021886 | | 7 2 | 1 1 | 10 | | 0.021886 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690816 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.014791 Printed all double excitations greater than 0.199452 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7590257569 Total MP2 energy: -199.3066282381 Total CC2 energy: -199.3128726532 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0244879 | 27.87773 | 224849.107 | 93.11 | | ^1Ag | 2 | 1.1079378 | 30.14852 | 243164.247 | 96.26 | | ^1Ag | 3 | 1.1085952 | 30.16641 | 243308.528 | 97.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9356365 | 25.45996 | 205348.478 | 98.83 | | ^3Ag | 2 | 1.0143207 | 27.60107 | 222617.661 | 99.28 | | ^3Ag | 3 | 1.0687867 | 29.08316 | 234571.556 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 | | ^1B3u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 | | ^1B3u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 | | ^3B3u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 | | ^3B3u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 | | ^1B2u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 | | ^1B2u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 | | ^3B2u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 | | ^3B2u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1037680 | 30.03505 | 242249.070 | 97.25 | | ^1B1g | 2 | 1.1085950 | 30.16640 | 243308.477 | 96.79 | | ^1B1g | 3 | 1.1356093 | 30.90150 | 249237.426 | 92.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0687856 | 29.08314 | 234571.331 | 99.20 | | ^3B1g | 2 | 1.1045647 | 30.05673 | 242423.932 | 98.97 | | ^3B1g | 3 | 1.1329002 | 30.82778 | 248642.849 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6257549 | 17.02766 | 137337.334 | 96.93 | | ^1B1u | 2 | 0.9677174 | 26.33293 | 212389.411 | 95.69 | | ^1B1u | 3 | 1.0405298 | 28.31426 | 228369.895 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3594024 | 9.77984 | 78879.705 | 99.50 | | ^3B1u | 2 | 0.9068249 | 24.67596 | 199025.050 | 98.79 | | ^3B1u | 3 | 0.9436041 | 25.67677 | 207097.155 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 | | ^1B2g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 | | ^1B2g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 | | ^3B2g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 | | ^3B2g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 | | ^1B3g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 | | ^1B3g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 | | ^3B3g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 | | ^3B3g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9668186 | 26.30847 | 212192.148 | 95.87 | | ^1Au | 2 | 0.9677182 | 26.33295 | 212389.604 | 95.69 | | ^1Au | 3 | 1.2745296 | 34.68171 | 279726.903 | 93.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9436049 | 25.67680 | 207097.339 | 98.51 | | ^3Au | 2 | 0.9673623 | 26.32327 | 212311.487 | 98.32 | | ^3Au | 3 | 1.2604226 | 34.29784 | 276630.779 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2883847327 2 ^1Ag -198.2049348140 3 ^1Ag -198.2042774211 1 ^3Ag -198.3772361332 2 ^3Ag -198.2985519459 3 ^3Ag -198.2440859952 1 ^1B3u -199.0836854820 2 ^1B3u -198.3885039180 3 ^1B3u -198.3012373638 1 ^3B3u -199.1350106477 2 ^3B3u -198.4116574940 3 ^3B3u -198.3257683070 1 ^1B2u -199.0836854820 2 ^1B2u -198.3885039180 3 ^1B2u -198.3012373638 1 ^3B2u -199.1350106477 2 ^3B2u -198.4116574940 3 ^3B2u -198.3257683070 1 ^1B1g -198.2091046667 2 ^1B1g -198.2042776530 3 ^1B1g -198.1772633731 1 ^3B1g -198.2440870165 2 ^3B1g -198.2083079334 3 ^3B1g -198.1799724644 1 ^1B1u -198.6871177114 2 ^1B1u -198.3451552836 3 ^1B1u -198.2723428420 1 ^3B1u -198.9534702694 2 ^3B1u -198.4060477952 3 ^3B1u -198.3692685785 1 ^1B2g -198.9173930641 2 ^1B2g -198.4732219367 3 ^1B2g -198.2562479864 1 ^3B2g -198.9576699482 2 ^3B2g -198.4933886509 3 ^3B2g -198.2691935514 1 ^1B3g -198.9173930641 2 ^1B3g -198.4732219367 3 ^1B3g -198.2562479864 1 ^3B3g -198.9576699482 2 ^3B3g -198.4933886509 3 ^3B3g -198.2691935514 1 ^1Au -198.3460540801 2 ^1Au -198.3451544044 3 ^1Au -198.0383430903 1 ^3Au -198.3692677391 2 ^3Au -198.3455103326 3 ^3Au -198.0524500714 Total SCF energy: -198.7590257569 Total RSTAR energy: -199.3128726532 Total CCSD energy: -199.3105632021 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6281225 | 17.09208 | 137856.957 | 0.30 | | ^1Ag | 2 | 0.6365800 | 17.32222 | 139713.161 | 1.11 | | ^1Ag | 3 | 0.9710203 | 26.42281 | 213114.324 | 79.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9243485 | 25.15280 | 202871.038 | 98.34 | | ^3Ag | 2 | 1.0083007 | 27.43726 | 221296.428 | 99.12 | | ^3Ag | 3 | 1.0646220 | 28.96984 | 233657.509 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 | | ^1B3u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 | | ^1B3u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 | | ^3B3u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 | | ^3B3u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 | | ^1B2u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 | | ^1B2u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 | | ^3B2u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 | | ^3B2u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6281225 | 17.09208 | 137856.953 | 0.16 | | ^1B1g | 2 | 1.1013472 | 29.96918 | 241717.770 | 96.93 | | ^1B1g | 3 | 1.1040685 | 30.04323 | 242315.031 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6115946 | 16.64234 | 134229.498 | 0.60 | | ^3B1g | 2 | 1.0646233 | 28.96987 | 233657.794 | 99.09 | | ^3B1g | 3 | 1.0917005 | 29.70668 | 239600.564 | 92.56 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6225732 | 16.94108 | 136639.030 | 95.61 | | ^1B1u | 2 | 0.9747577 | 26.52451 | 213934.589 | 95.30 | | ^1B1u | 3 | 1.0525205 | 28.64054 | 231001.542 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3469961 | 9.44224 | 76156.831 | 99.42 | | ^3B1u | 2 | 0.6901126 | 18.77892 | 151462.218 | 1.25 | | ^3B1u | 3 | 0.6926579 | 18.84818 | 152020.842 | 1.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 | | ^1B2g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 | | ^1B2g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 | | ^3B2g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 | | ^3B2g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 | | ^1B3g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 | | ^1B3g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 | | ^3B3g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 | | ^3B3g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6868229 | 18.68940 | 150740.195 | 0.29 | | ^1Au | 2 | 0.9747591 | 26.52454 | 213934.884 | 95.30 | | ^1Au | 3 | 0.9753585 | 26.54086 | 214066.448 | 95.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6901127 | 18.77892 | 151462.230 | 1.25 | | ^3Au | 2 | 0.9501863 | 25.85589 | 208541.793 | 98.69 | | ^3Au | 3 | 0.9720839 | 26.45175 | 213347.749 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6824406826 2 ^1Ag -198.6739831971 3 ^1Ag -198.3395428838 1 ^3Ag -198.3862147321 2 ^3Ag -198.3022624780 3 ^3Ag -198.2459412491 1 ^1B3u -199.0844398387 2 ^1B3u -198.3779965197 3 ^1B3u -198.2842640571 1 ^3B3u -199.1359216835 2 ^3B3u -198.4061758216 3 ^3B3u -198.3081124828 1 ^1B2u -199.0844398387 2 ^1B2u -198.3779965197 3 ^1B2u -198.2842640571 1 ^3B2u -199.1359216835 2 ^3B2u -198.4061758216 3 ^3B2u -198.3081124828 1 ^1B1g -198.6824407012 2 ^1B1g -198.2092159950 3 ^1B1g -198.2064946755 1 ^3B1g -198.6989686016 2 ^3B1g -198.2459399503 3 ^3B1g -198.2188626975 1 ^1B1u -198.6879899678 2 ^1B1u -198.3358054816 3 ^1B1u -198.2580427244 1 ^3B1u -198.9635671443 2 ^3B1u -198.6204505544 3 ^3B1u -198.6179052749 1 ^1B2g -198.9299931482 2 ^1B2g -198.4609684321 3 ^1B2g -198.3550775647 1 ^3B2g -198.9620108714 2 ^3B2g -198.4837392563 3 ^3B2g -198.4236822766 1 ^1B3g -198.9299931482 2 ^1B3g -198.4609684321 3 ^1B3g -198.3550775647 1 ^3B3g -198.9620108714 2 ^3B3g -198.4837392563 3 ^3B3g -198.4236822766 1 ^1Au -198.6237403314 2 ^1Au -198.3358041391 3 ^1Au -198.3352046912 1 ^3Au -198.6204504974 2 ^3Au -198.3603768710 3 ^3Au -198.3384793228 Total SCF energy: -198.7590257569 Total RSTAR energy: -199.3105632021 Total CC3 energy: -199.3274044663 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4754221 | 12.93689 | 104343.089 | 0.17 | | ^1Ag | 2 | 0.4902369 | 13.34003 | 107594.569 | 0.62 | | ^1Ag | 3 | 0.8987066 | 24.45505 | 197243.303 | 51.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9209613 | 25.06063 | 202127.634 | 97.84 | | ^3Ag | 2 | 1.0079033 | 27.42645 | 221209.212 | 98.86 | | ^3Ag | 3 | 1.0640336 | 28.95383 | 233528.375 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 | | ^1B3u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 | | ^1B3u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 | | ^3B3u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 | | ^3B3u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 | | ^1B2u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 | | ^1B2u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 | | ^3B2u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 | | ^3B2u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4754212 | 12.93687 | 104342.895 | 0.09 | | ^1B1g | 2 | 0.9513643 | 25.88794 | 208800.332 | 1.01 | | ^1B1g | 3 | 1.1010965 | 29.96236 | 241662.753 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4528895 | 12.32375 | 99397.757 | 0.32 | | ^3B1g | 2 | 0.8842549 | 24.06180 | 194071.516 | 2.10 | | ^3B1g | 3 | 1.0640354 | 28.95388 | 233528.775 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6134673 | 16.69329 | 134640.510 | 94.72 | | ^1B1u | 2 | 0.8709641 | 23.70014 | 191154.532 | 1.61 | | ^1B1u | 3 | 0.9191878 | 25.01237 | 201738.391 | 7.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3497786 | 9.51796 | 76767.518 | 99.36 | | ^3B1u | 2 | 0.5506495 | 14.98393 | 120853.589 | 0.55 | | ^3B1u | 3 | 0.5536849 | 15.06653 | 121519.798 | 0.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 | | ^1B2g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 | | ^1B2g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 | | ^3B2g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 | | ^3B2g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 | | ^1B3g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 | | ^1B3g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 | | ^3B3g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 | | ^3B3g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5470347 | 14.88557 | 120060.237 | 0.13 | | ^1Au | 2 | 0.8709646 | 23.70015 | 191154.637 | 1.61 | | ^1Au | 3 | 0.9744525 | 26.51620 | 213867.609 | 94.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5506489 | 14.98392 | 120853.473 | 0.55 | | ^3Au | 2 | 0.7866626 | 21.40618 | 172652.482 | 2.12 | | ^3Au | 3 | 0.9496743 | 25.84195 | 208429.415 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8519823689 2 ^1Ag -198.8371675337 3 ^1Ag -198.4286978430 1 ^3Ag -198.4064431917 2 ^3Ag -198.3195011267 3 ^3Ag -198.2633708885 1 ^1B3u -199.1032252866 2 ^1B3u -198.3986600025 3 ^1B3u -198.3806205204 1 ^3B3u -199.1530175280 2 ^3B3u -198.4295835651 3 ^3B3u -198.4251287441 1 ^1B2u -199.1032252866 2 ^1B2u -198.3986600025 3 ^1B2u -198.3806205204 1 ^3B2u -199.1530175280 2 ^3B2u -198.4295835651 3 ^3B2u -198.4251287441 1 ^1B1g -198.8519832494 2 ^1B1g -198.3760401460 3 ^1B1g -198.2263079346 1 ^3B1g -198.8745149571 2 ^3B1g -198.4431495703 3 ^3B1g -198.2633690660 1 ^1B1u -198.7139371605 2 ^1B1u -198.4564403241 3 ^1B1u -198.4082167130 1 ^3B1u -198.9776259126 2 ^3B1u -198.7767549934 3 ^3B1u -198.7737195211 1 ^1B2g -198.9569194411 2 ^1B2g -198.5157199197 3 ^1B2g -198.4786663986 1 ^3B2g -198.9836502979 2 ^3B2g -198.5909534548 3 ^3B2g -198.5003243944 1 ^1B3g -198.9569194411 2 ^1B3g -198.5157199197 3 ^1B3g -198.4786663986 1 ^3B3g -198.9836502979 2 ^3B3g -198.5909534548 3 ^3B3g -198.5003243944 1 ^1Au -198.7803697724 2 ^1Au -198.4564398492 3 ^1Au -198.3529519297 1 ^3Au -198.7767555228 2 ^3Au -198.5407418705 3 ^3Au -198.3777301670 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29239.189 5912.648 Date and time (Linux) : Wed Oct 9 11:48:00 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 7 minutes 20 seconds Total wall time used in DALTON: 1 hour 38 minutes 33 seconds Date and time (Linux) : Wed Oct 9 11:48:00 2019 Host name : nazare089.cluster