************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:56:25 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.60000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:56:25 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** 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 -Implicit frozen core calculation -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 -193.705287033 6.95D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.932031 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.144075902 1.72D+00 -1.44D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.919330 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -195.265535650 6.70D-01 -1.21D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.939080 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -195.279997630 6.89D-02 -1.45D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933327 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -195.280357991 1.08D-02 -3.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933635 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -195.280364005 8.24D-04 -6.01D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933574 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -195.280364042 1.27D-04 -3.78D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933579 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -195.280364043 5.42D-06 -4.95D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933578 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -195.280364043 4.47D-07 -1.53D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -195.280364042873 4.47D-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 -26.55794068 -3.03557117 -1.15262861 1.08406755 1.50596727 3.11704581 5.05302696 7.62951039 2 B3u -1.52970384 1.05616097 3.89099490 3 B2u -1.52970384 1.05616097 3.89099490 4 B1g 3.11704581 5 B1u -26.51411865 -1.19998141 0.87162560 2.59008147 3.33907346 4.60295559 8.13972805 9.39577271 6 B2g -0.18291337 1.56808938 6.15858698 7 B3g -0.18291337 1.56808938 6.15858698 8 Au 4.60295559 E(LUMO) : 0.87162560 au (symmetry 5) - E(HOMO) : -0.18291337 au (symmetry 7) ------------------------------------------ gap : 1.05453897 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.280364042873 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -262.780364042873 @ Final gradient norm: 0.000000446746 Date and time (Linux) : Wed Oct 9 09:56:26 2019 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7054 -0.0632 0.0168 -0.1142 0.3458 0.0000 -0.3836 2 F :s 0.0058 0.6108 0.2850 -0.4094 1.4887 0.0000 -0.7465 3 F :s -0.0011 -0.2322 0.1878 0.1052 -1.8679 -0.0000 0.8358 4 F :pz -0.0074 -0.4595 0.6685 0.4276 0.4520 -0.0000 0.2044 5 F :pz 0.0045 0.2035 -0.1732 -1.4252 -0.2636 0.0000 -0.7681 6 F :dxx -0.0017 -0.0144 0.0122 -0.0017 0.0879 -0.3093 -0.3624 7 F :dyy -0.0017 -0.0144 0.0122 -0.0017 0.0879 0.3093 -0.3624 8 F :dzz 0.0005 0.0332 -0.0315 -0.0206 0.1282 -0.0000 0.4101 Orbital 8 1 F :s 0.7358 2 F :s 3.8097 3 F :s -1.6068 5 F :pz 0.1073 6 F :dxx -0.4789 7 F :dyy -0.4789 8 F :dzz -0.8585 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7323 -0.7042 0.5097 2 F :px -0.2024 0.9319 -0.3435 3 F :dxz -0.0532 0.0698 0.6249 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7323 -0.7042 0.5097 2 F :py -0.2024 0.9319 -0.3435 3 F :dyz -0.0532 0.0698 0.6249 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6185 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7132 -0.0079 -0.0708 0.4520 -0.4895 0.0000 1.0022 2 F :s 0.0201 0.5962 0.1306 1.4680 -2.1546 0.0000 4.2410 3 F :s -0.0098 0.2659 6.6077 -8.2500 9.2050 -0.0000 0.6847 4 F :pz -0.0141 0.3738 0.1168 0.9499 0.2649 0.0000 -2.2770 5 F :pz 0.0064 -0.1202 -3.0869 1.8246 -2.8276 0.0000 0.0567 6 F :dxx -0.0013 0.0068 -0.0210 -0.0046 -0.1893 -0.4247 -0.5588 7 F :dyy -0.0013 0.0068 -0.0210 -0.0046 -0.1893 0.4247 -0.5588 8 F :dzz 0.0013 -0.0136 -0.0072 0.1948 0.1945 -0.0000 0.2965 Orbital 8 1 F :s -0.7627 2 F :s -1.0216 3 F :s 6.7027 4 F :pz 1.8164 5 F :pz -2.5579 6 F :dxx -0.5035 7 F :dyy -0.5035 8 F :dzz -0.9442 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7937 -0.9618 -1.0834 2 F :px 0.4001 1.9346 0.0197 3 F :dxz 0.0197 -0.0973 1.3384 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7937 -0.9618 -1.0834 2 F :py 0.4001 1.9346 0.0197 3 F :dyz 0.0197 -0.0973 1.3384 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.8494 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:56:26 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5579 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.5141 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -195.6011673259225176 Iter. 1: Coupled cluster CC2 energy : -195.6010721476182823 Iter. 2: Coupled cluster CC2 energy : -195.6020714897607604 Iter. 3: Coupled cluster CC2 energy : -195.6021565559236990 Iter. 4: Coupled cluster CC2 energy : -195.6021540944578021 Iter. 5: Coupled cluster CC2 energy : -195.6021541824981114 Iter. 6: Coupled cluster CC2 energy : -195.6021541856833323 CC2 energy converged to within 0.10D-07 is -195.602154185683 Final 2-norm of the CC vector function: 5.34620124D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total MP2 energy: -195.6011673259 Total CC2 energy: -195.6021541857 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2459474190 33.9039539246 2 1.4186563055 38.6036017916 3 1.6175032077 44.0145012463 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.356206766655191 @@ 1 2 -194.183497880154675 @@ 1 3 -193.984650977956278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1898 % Double Excitation Contribution : 0.8102 % ||T1||/||T2|| : 11.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.703231 | | 7 7 | 1 1 | 23 | | -0.703231 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.005083 | | 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.007006 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.005083 | | 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.007006 | | 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.008283 | | 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | 0.004650 | | 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004471 | | 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | -0.004185 | | 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004471 | | 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | 0.004185 | | 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.008283 | | 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.004650 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.008739 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.008739 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.016614 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.006778 | | 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.004736 | | 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | 0.004736 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.016614 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.006778 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.003807 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008712 | | 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005214 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004530 | | 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.003635 | | 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004064 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008690 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004890 | | 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005736 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008810 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004799 | | 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005605 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.004484 | | 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.005050 | | 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | -0.004561 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006609 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010237 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.004423 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005656 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006384 | | 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.004459 | | 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.003935 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006782 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.003807 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008712 | | 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005214 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004530 | | 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.003635 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008810 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004799 | | 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005605 | | 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004064 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008690 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004890 | | 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005736 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.004484 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010237 | | 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.005050 | | 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.004561 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006609 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.004423 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005656 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006384 | | 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.004459 | | 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.003935 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006782 | | 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004626 | | 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004746 | | 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004626 | | 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004746 | | 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005766 | | 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005766 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.003851 | | 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005012 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008280 | | 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004428 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005912 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.009077 | | 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.003851 | | 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005012 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008280 | | 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004428 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005912 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.009077 | | 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004066 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005641 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.006738 | | 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004390 | | 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003640 | | 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004066 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005641 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006738 | | 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004390 | | 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003640 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015066 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011504 | | 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.004860 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.008920 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.014891 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014975 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015066 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011504 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.014891 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014975 | | 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.004860 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.008920 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008242 | | 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005051 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008242 | | 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005051 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.013627 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005213 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008040 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008040 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.013627 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005213 | | 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.003629 | | 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003607 | | 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003670 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006581 | | 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004340 | | 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.004225 | | 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006716 | | 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004363 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.003682 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006236 | | 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.003629 | | 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003670 | | 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003607 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006581 | | 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.004225 | | 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006716 | | 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004340 | | 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004363 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.003682 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.003600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5485 % Double Excitation Contribution : 1.4515 % ||T1||/||T2|| : 8.2397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.236074 | | 5 5 | 1 1 | 15 | | 0.412917 | | 6 6 | 1 1 | 21 | | 0.601521 | | 7 7 | 1 1 | 23 | | 0.601521 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.024919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2550 % Double Excitation Contribution : 2.7450 % ||T1||/||T2|| : 5.9523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.848677 | | 6 6 | 1 1 | 21 | | -0.277407 | | 7 7 | 1 1 | 23 | | -0.277407 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.033586 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.054825 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.054825 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.037901 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1328876265 30.8274404724 2 1.1928152854 32.4581550229 3 1.4932385806 40.6330887331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.469266559147911 @@ 1 2 -194.409338900271536 @@ 1 3 -194.108915605112458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7664 % Double Excitation Contribution (+/-): 0.0982 % / 0.1354 % ||T1||/||T2|| : 20.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.686194 | | 7 7 | 1 1 | 23 | | 0.686194 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199766 Printed all double excitations greater than 0.009667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7068 % Double Excitation Contribution (+/-): 0.0934 % / 0.1998 % ||T1||/||T2|| : 18.4419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.702752 | | 7 7 | 1 1 | 23 | | 0.702752 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.012942 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199707 Printed all double excitations greater than 0.010829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2779 % Double Excitation Contribution (+/-): 0.2189 % / 0.5031 % ||T1||/||T2|| : 11.7255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.420531 | | 5 5 | 1 1 | 15 | | 0.874188 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.018552 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.025185 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.018552 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6253013909 17.0153163958 2 1.6620237287 45.2259662483 3 2.0382217375 55.4628348043 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.976852794744900 @@ 2 2 -193.940130456962208 @@ 2 3 -193.563932448178207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0185 % Double Excitation Contribution : 1.9815 % ||T1||/||T2|| : 7.0333 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 | 13 | | 0.988929 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.030562 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.063302 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056133 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.028877 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.046002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2222 % Double Excitation Contribution : 1.7778 % ||T1||/||T2|| : 7.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983251 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037485 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.042942 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036860 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034090 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033176 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.030549 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3055 % Double Excitation Contribution : 3.6945 % ||T1||/||T2|| : 5.1056 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 | 5 | | 0.970598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.073914 | | 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.040037 | | 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.064248 | | 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.046063 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.052681 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.042770 | | 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.047810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934023159 16.1472984089 2 1.6234627858 44.1766696146 3 2.0138547468 54.7997752579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.008751869787204 @@ 2 2 -193.978691399896235 @@ 2 3 -193.588299438894325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3540 % Double Excitation Contribution (+/-): 0.2080 % / 0.4379 % ||T1||/||T2|| : 12.4019 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 | 13 | | 0.994239 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030472 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025746 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.1415 % / 0.3896 % ||T1||/||T2|| : 13.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.981056 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.014623 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019498 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018055 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.016327 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016111 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.3376 % / 0.8892 % ||T1||/||T2|| : 8.9729 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 | 5 | | 0.983487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.036695 | | 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.028386 | | 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.032041 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.028073 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.022811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6253016355 17.0153230500 2 1.6620236045 45.2259628678 3 2.0382221091 55.4628449167 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.976852550208918 @@ 3 2 -193.940130581193870 @@ 3 3 -193.563932076557307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0185 % Double Excitation Contribution : 1.9815 % ||T1||/||T2|| : 7.0333 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 | 14 | | 0.988929 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.028877 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.046005 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056132 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.063301 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.030563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2222 % Double Excitation Contribution : 1.7778 % ||T1||/||T2|| : 7.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983251 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036860 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.042941 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037485 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034090 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033355 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.030550 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3056 % Double Excitation Contribution : 3.6944 % ||T1||/||T2|| : 5.1057 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 | 6 | | 0.970597 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.064247 | | 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.073914 | | 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.040038 | | 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.046063 | | 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.047810 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.042746 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038442 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934023624 16.1472996745 2 1.6234631001 44.1766781683 3 2.0138568344 54.7998320655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.008751823277095 @@ 3 2 -193.978691085555738 @@ 3 3 -193.588297351255790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3540 % Double Excitation Contribution (+/-): 0.2080 % / 0.4379 % ||T1||/||T2|| : 12.4019 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 | 14 | | 0.994239 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027627 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030471 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.1414 % / 0.3896 % ||T1||/||T2|| : 13.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.981056 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018055 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.014622 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019498 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.016327 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.3376 % / 0.8892 % ||T1||/||T2|| : 8.9731 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 | 6 | | -0.983486 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.028386 | | 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.032040 | | 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.036695 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.022808 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.028072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2321882717 33.5295484812 2 1.2459473525 33.9039521151 3 1.9739286324 53.7133304180 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.369965913946942 @@ 4 2 -194.356206833151873 @@ 4 3 -193.628225553332015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1079 % Double Excitation Contribution : 0.8921 % ||T1||/||T2|| : 10.5400 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 | 10 | | 0.702221 | | 7 6 | 1 1 | 8 | | -0.702221 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004141 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008656 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005257 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004512 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008799 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004054 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008799 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004865 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004865 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005716 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005716 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004141 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008656 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004054 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008799 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008799 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.005020 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004538 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010204 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010204 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005257 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004512 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004865 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004865 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005716 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005716 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010204 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.005020 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004538 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010204 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006363 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004431 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006363 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006772 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004431 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006363 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006363 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006772 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006772 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006772 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004611 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004726 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004726 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004611 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005745 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.014823 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.007012 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.014823 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.005175 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004611 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.005315 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004047 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005710 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008672 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004795 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.005040 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005745 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.006962 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004726 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005745 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004611 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.005040 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.006962 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004726 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005745 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.014823 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.005315 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.007012 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.014823 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008672 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004795 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005710 | | 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004047 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.005175 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006532 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004207 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004207 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006691 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006691 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006532 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004343 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004207 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006691 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004207 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006691 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004343 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006198 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006198 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006198 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006198 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005864 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011374 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.003801 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.006150 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011395 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008966 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004939 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008169 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013376 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.005238 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012914 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.005238 | | 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004369 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013376 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.003801 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012914 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004939 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008169 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013376 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.006150 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011395 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005864 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008966 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011374 | | 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004369 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013376 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.003933 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005439 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009581 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010820 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010494 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004870 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004682 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007848 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004682 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.006467 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.003933 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005033 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005439 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009614 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004376 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.006467 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007848 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010820 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010494 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009581 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009614 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004870 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005033 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004376 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004682 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.003778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0624 % Double Excitation Contribution : 0.9376 % ||T1||/||T2|| : 10.2788 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 | 10 | | 0.702779 | | 7 6 | 1 1 | 8 | | 0.702779 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.019417 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.019417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8155 % Double Excitation Contribution : 3.1845 % ||T1||/||T2|| : 5.5138 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 | 5 | | -0.695091 | | 3 2 | 1 1 | 3 | | -0.695091 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.041934 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.036178 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.036178 | | 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.041934 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042115 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.042115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035690 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 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 1.1928151588 32.4581515788 2 1.2328902605 33.5486505671 3 1.9498806950 53.0589527547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.409339026837131 @@ 4 2 -194.369263925187539 @@ 4 3 -193.652273490701845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7068 % Double Excitation Contribution (+/-): 0.0934 % / 0.1998 % ||T1||/||T2|| : 18.4418 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 | 10 | | 0.702752 | | 7 6 | 1 1 | 8 | | 0.702752 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004290 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003547 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002237 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002256 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003943 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002171 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003109 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004340 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004937 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003093 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004279 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002383 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002423 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002862 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004290 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004937 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003093 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004279 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003109 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004340 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003214 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002326 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003420 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003263 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002534 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005035 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003547 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002237 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002256 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003943 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002171 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002423 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002383 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002862 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002795 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002534 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005035 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003214 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002326 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003420 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003263 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002183 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002757 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003156 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002183 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003156 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003374 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002678 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002494 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003374 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005531 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005034 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005531 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005034 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007847 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003388 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005756 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005096 | | 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002322 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002294 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007588 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002398 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002479 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002799 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004282 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002437 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002485 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003667 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002712 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003447 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002345 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002205 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002857 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002294 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.002485 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003667 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002712 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.003447 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002345 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002205 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002857 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005096 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007588 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002398 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.003388 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007847 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005756 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004282 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002437 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002479 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002799 | | 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002322 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003246 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003291 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003246 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003291 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003068 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002792 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003068 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002886 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005570 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.002844 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005535 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004786 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004383 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002426 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002415 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002534 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004009 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005007 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.003371 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006701 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003371 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006593 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006701 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002415 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002534 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004009 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006593 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.002844 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005535 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002886 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004786 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004383 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005570 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005007 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002426 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002561 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004452 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003925 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005147 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005508 | | 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002354 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004517 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003608 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002753 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002319 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003020 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002478 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002561 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004250 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003020 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004517 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003608 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005147 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005508 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004452 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004250 | | 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002354 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002478 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002319 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199707 Printed all double excitations greater than 0.002166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6745 % Double Excitation Contribution (+/-): 0.1001 % / 0.2254 % ||T1||/||T2|| : 17.4991 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 | 10 | | -0.704302 | | 7 6 | 1 1 | 8 | | 0.704302 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004355 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003730 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002340 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004224 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003137 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004345 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005066 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003137 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004345 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002391 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002391 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002795 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004355 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005066 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003137 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003137 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004345 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.004483 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003290 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002355 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003472 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003303 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003303 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003730 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002340 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004224 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002391 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002391 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002795 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002795 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003303 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003290 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002355 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003472 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003303 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004445 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002824 | | 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002399 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002824 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002867 | | 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.003938 | | 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002399 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002313 | | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002371 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002371 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005404 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005411 | | 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002313 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005404 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005411 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002881 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010236 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003668 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005916 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004630 | | 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002385 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007944 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002515 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002713 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003074 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004350 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002470 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002528 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003717 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002881 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002751 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003493 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002371 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002313 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002528 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003717 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002751 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003493 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002371 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002881 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.004630 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.007944 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.002515 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.003668 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010236 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005916 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004350 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002470 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002713 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003074 | | 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002385 | | 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002439 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003290 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003290 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.003668 | | 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002437 | | 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002437 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002942 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005708 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005320 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004908 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004500 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002492 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.002479 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002601 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004100 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005127 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.003630 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006882 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003630 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008301 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006882 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002479 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002601 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004100 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008301 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005320 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002942 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.004908 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.004500 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005708 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005127 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002492 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002737 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004280 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004680 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005702 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005829 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004825 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003953 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002841 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002876 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003256 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002522 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002737 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004580 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.003256 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004825 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003953 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005702 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005829 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004280 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004580 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002522 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004680 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.002876 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.002841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.002282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0392 % Double Excitation Contribution (+/-): 0.2456 % / 0.7153 % ||T1||/||T2|| : 10.1526 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 | 5 | | -0.700991 | | 3 2 | 1 1 | 3 | | -0.700991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.020968 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.020968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7397220654 20.1288613289 2 0.8085159234 22.0008374305 3 1.5197110430 41.3534410786 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.862432120329942 @@ 5 2 -194.793638262320712 @@ 5 3 -194.082443142703397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9257 % Double Excitation Contribution : 1.0743 % ||T1||/||T2|| : 9.5961 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 | 22 | | -0.703023 | | 3 7 | 1 1 | 24 | | 0.703023 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.021901 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.028076 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.021901 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution : 1.1640 % ||T1||/||T2|| : 9.2146 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 | 22 | | 0.701020 | | 3 7 | 1 1 | 24 | | 0.701020 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.028454 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3158 % Double Excitation Contribution : 2.6842 % ||T1||/||T2|| : 6.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.234273 | | 5 1 | 1 2 | 7 | | 0.955413 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.034876 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054636 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.059459 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.059459 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.038762 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032767 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6686665367 18.1953420386 2 0.7102431460 19.3266991277 3 1.4527302124 39.5307999626 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.933487648977689 @@ 5 2 -194.891911039706372 @@ 5 3 -194.149423973297957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6933 % Double Excitation Contribution (+/-): 0.0964 % / 0.2102 % ||T1||/||T2|| : 18.0305 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 | 22 | | 0.703096 | | 3 7 | 1 1 | 24 | | 0.703096 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012625 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6592 % Double Excitation Contribution (+/-): 0.0996 % / 0.2412 % ||T1||/||T2|| : 17.0997 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 | 22 | | 0.705249 | | 3 7 | 1 1 | 24 | | -0.705249 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012958 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2431 % Double Excitation Contribution (+/-): 0.2709 % / 0.4861 % ||T1||/||T2|| : 11.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.323865 | | 5 1 | 1 2 | 7 | | 0.930252 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024965 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.027770 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024965 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.027770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017400 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7833277240 21.3154316589 2 1.1441024721 31.1326119442 3 1.6932354618 46.0752807098 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.818826461726871 @@ 6 2 -194.458051713569802 @@ 6 3 -193.908918723851741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution : 1.5760 % ||T1||/||T2|| : 7.9026 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 | 14 | | 0.988925 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.029596 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.055018 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045763 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.025230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6919 % Double Excitation Contribution : 1.3081 % ||T1||/||T2|| : 8.6859 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 | 15 | | 0.989114 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032315 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.025557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7551 % Double Excitation Contribution : 2.2449 % ||T1||/||T2|| : 6.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.979122 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.044426 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.036500 | | 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033361 | | 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033649 | | 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.031835 | | 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.031820 | | 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.033311 | | 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.035020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7709057412 20.9774123133 2 1.0943231811 29.7780485306 3 1.6730324838 45.5255297116 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.831248444490399 @@ 6 2 -194.507831004588752 @@ 6 3 -193.929121701912919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5242 % Double Excitation Contribution (+/-): 0.1342 % / 0.3415 % ||T1||/||T2|| : 14.4634 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 | 14 | | 0.995572 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.014821 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024624 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019859 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.022919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5780 % Double Excitation Contribution (+/-): 0.1384 % / 0.2836 % ||T1||/||T2|| : 15.3605 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 | 15 | | 0.988646 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.1201 % / 0.4997 % ||T1||/||T2|| : 12.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.974276 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016473 | | 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016218 | | 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016351 | | 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.016824 | | 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.016694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015746 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7833277240 21.3154316589 2 1.1441024721 31.1326119442 3 1.6932354618 46.0752807098 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.818826461726871 @@ 7 2 -194.458051713569802 @@ 7 3 -193.908918723851741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution : 1.5760 % ||T1||/||T2|| : 7.9026 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 | 15 | | 0.988925 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.025230 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.029596 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045763 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.055018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6919 % Double Excitation Contribution : 1.3081 % ||T1||/||T2|| : 8.6859 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 | 16 | | 0.989114 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.025557 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7551 % Double Excitation Contribution : 2.2449 % ||T1||/||T2|| : 6.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.979122 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.044426 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.036500 | | 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | 0.033361 | | 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | 0.033649 | | 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.033311 | | 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | 0.031820 | | 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.031835 | | 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | 0.035020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7709057412 20.9774123133 2 1.0943231811 29.7780485306 3 1.6730324838 45.5255297116 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.831248444490399 @@ 7 2 -194.507831004588752 @@ 7 3 -193.929121701912919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5242 % Double Excitation Contribution (+/-): 0.1342 % / 0.3415 % ||T1||/||T2|| : 14.4634 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 | 15 | | 0.995572 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019859 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.014821 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.022919 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5780 % Double Excitation Contribution (+/-): 0.1384 % / 0.2836 % ||T1||/||T2|| : 15.3605 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 | 16 | | 0.988646 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.1201 % / 0.4997 % ||T1||/||T2|| : 12.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.974276 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016473 | | 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016218 | | 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016351 | | 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.016824 | | 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.016694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015746 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7397225860 20.1288754965 2 0.7425525464 20.2058826349 3 2.3215610571 63.1728898909 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.862431599681145 @@ 8 2 -194.859601639330975 @@ 8 3 -193.280593128611628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9257 % Double Excitation Contribution : 1.0743 % ||T1||/||T2|| : 9.5962 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 | 10 | | 0.703036 | | 3 6 | 1 1 | 8 | | 0.703010 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026582 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023382 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.023386 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.026586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9430 % Double Excitation Contribution : 1.0570 % ||T1||/||T2|| : 9.6750 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 | 10 | | -0.702962 | | 3 6 | 1 1 | 8 | | 0.703066 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026574 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.022096 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.022097 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0047 % Double Excitation Contribution : 99.9953 % ||T1||/||T2|| : 0.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 11 | | -0.002807 | | 3 6 | 1 1 | 8 | | 0.005806 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.999975 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7102431460 19.3266991277 2 0.7445721450 20.2608387101 3 2.3215261672 63.1719404904 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.891911039706372 @@ 8 2 -194.857582040667012 @@ 8 3 -193.280628018437369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6592 % Double Excitation Contribution (+/-): 0.0996 % / 0.2412 % ||T1||/||T2|| : 17.0997 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 | 10 | | 0.705249 | | 3 6 | 1 1 | 8 | | 0.705249 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012482 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6361 % Double Excitation Contribution (+/-): 0.1062 % / 0.2578 % ||T1||/||T2|| : 16.5463 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 | 10 | | -0.705476 | | 3 6 | 1 1 | 8 | | 0.705476 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 99.9980 % / 0.0000 % ||T1||/||T2|| : 0.0045 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 | 10 | | -0.002867 | | 2 7 | 2 1 | 11 | | -0.001262 | | 3 6 | 1 1 | 8 | | 0.002867 | | 3 6 | 2 1 | 9 | | 0.001262 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000900 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -195.6021541856833323 Iter. 1: Coupled cluster CCSD energy : -195.6049027487980538 Iter. 2: Coupled cluster CCSD energy : -195.6079740533619997 Iter. 3: Coupled cluster CCSD energy : -195.6079534740887595 Iter. 4: Coupled cluster CCSD energy : -195.6079567114217639 Iter. 5: Coupled cluster CCSD energy : -195.6079536913837273 Iter. 6: Coupled cluster CCSD energy : -195.6079524804906669 Iter. 7: Coupled cluster CCSD energy : -195.6079524716671472 CCSD energy converged to within 0.10D-07 is -195.607952471667 Final 2-norm of the CC vector function: 3.17979708D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6021541857 Total CCSD energy: -195.6079524717 +--------------------------------------------+ ! 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: 1541 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 1.2428924836 33.8208249032 2 1.4142181930 38.4828346077 3 1.5396323439 41.8955272509 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.365059988057283 @@ 1 2 -194.193734278619900 @@ 1 3 -194.068320127806373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8936 % Double Excitation Contribution : 1.1064 % ||T1||/||T2|| : 9.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.702012 | | 7 7 | 1 1 | 23 | | -0.702012 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006663 | | 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.008260 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006663 | | 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.008260 | | 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.014176 | | 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004279 | | 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004279 | | 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.014176 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.011997 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.011997 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.020193 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.007708 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.020193 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007708 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.009601 | | 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009183 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.005036 | | 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004655 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.009374 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005270 | | 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006169 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.009245 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005274 | | 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.006141 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005066 | | 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.008753 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007246 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.011350 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.004454 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006578 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.006306 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.007158 | | 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.005229 | | 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004768 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007567 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.009601 | | 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.009183 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.005036 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.009245 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005274 | | 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.006141 | | 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004655 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.009374 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005270 | | 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006169 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005066 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.011350 | | 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.008753 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.007246 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.004454 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006578 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.006306 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.007158 | | 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.005229 | | 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004768 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007567 | | 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.005861 | | 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.006452 | | 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.005861 | | 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.006452 | | 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.007336 | | 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.007336 | | 7 7 6 6 | 1 1 1 1 | 8 8 | 716 | 0.004924 | | 6 6 7 7 | 1 1 1 1 | 10 10 | 735 | -0.004924 | | 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005014 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008659 | | 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004354 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005982 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.008673 | | 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005014 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008659 | | 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004354 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005982 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.008673 | | 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004247 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005671 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.005719 | | 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004560 | | 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004247 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005671 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.005719 | | 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004560 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015493 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011854 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.009531 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.013976 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014210 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015493 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011854 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.013976 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014210 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.009531 | | 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.005110 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.006081 | | 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005292 | | 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.005110 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.006081 | | 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005292 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.020079 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014850 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005593 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007825 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007825 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.020079 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014850 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005593 | | 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.004337 | | 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.004228 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007712 | | 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.005310 | | 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.005144 | | 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.008287 | | 1 2 6 5 | 2 1 1 1 | 15 12 | 1188 | 0.005456 | | 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.005454 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.007088 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.008483 | | 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.004337 | | 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.004228 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.007712 | | 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.005144 | | 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.008287 | | 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.005310 | | 1 3 7 5 | 2 1 1 1 | 16 12 | 1393 | -0.005456 | | 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.005454 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.007088 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.008483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.004207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5380 % Double Excitation Contribution : 2.4620 % ||T1||/||T2|| : 6.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.239296 | | 5 5 | 1 1 | 15 | | 0.434777 | | 6 6 | 1 1 | 21 | | 0.589625 | | 7 7 | 1 1 | 23 | | 0.589625 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.050722 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.050722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0631 % Double Excitation Contribution : 98.9369 % ||T1||/||T2|| : 0.1037 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 | 11 | | 0.046502 | | 3 3 | 1 1 | 13 | | 0.046502 | | 5 5 | 1 1 | 15 | | 0.027171 | | 6 6 | 1 1 | 21 | | -0.052269 | | 7 7 | 1 1 | 23 | | -0.052269 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.406883 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.406883 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | -0.771528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.020622 Printed all double excitations greater than 0.198934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.1297145955 30.7410979045 2 1.1901258267 32.3849711293 3 1.4876044900 40.4797773312 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.478237876211779 @@ 1 2 -194.417826644937747 @@ 1 3 -194.120347981617982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7389 % Double Excitation Contribution (+/-): 0.1087 % / 0.1524 % ||T1||/||T2|| : 19.5438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.685988 | | 7 7 | 1 1 | 23 | | 0.685988 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199739 Printed all double excitations greater than 0.010220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6501 % Double Excitation Contribution (+/-): 0.0913 % / 0.2585 % ||T1||/||T2|| : 16.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.702358 | | 7 7 | 1 1 | 23 | | 0.702358 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.2171 % / 0.6648 % ||T1||/||T2|| : 10.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.425873 | | 5 5 | 1 1 | 15 | | 0.870524 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.027382 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.027382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6269447145 17.0600335039 2 1.6537945458 45.0020387903 3 1.6599049308 45.1683108236 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.981007757193993 @@ 2 2 -193.954157925858908 @@ 2 3 -193.948047540883294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7318 % Double Excitation Contribution : 2.2682 % ||T1||/||T2|| : 6.5641 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 | 13 | | 0.987393 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.032736 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.069364 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054055 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.052743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3597 % Double Excitation Contribution : 22.6403 % ||T1||/||T2|| : 1.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.871632 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.331900 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.289465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.175909 Printed all double excitations greater than 0.095164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6829 % Double Excitation Contribution : 74.3171 % ||T1||/||T2|| : 0.5879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.502085 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.562616 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.608708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.101357 Printed all double excitations greater than 0.172415 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.5950394085 16.1918459634 2 1.6164690877 43.9863614095 3 1.6298294140 44.3499143824 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.012913063216246 @@ 2 2 -193.991483383944853 @@ 2 3 -193.978123057617807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3415 % Double Excitation Contribution (+/-): 0.1718 % / 0.4866 % ||T1||/||T2|| : 12.2829 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 | 13 | | 0.994065 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032320 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022728 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.3291 % / 1.4628 % ||T1||/||T2|| : 7.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973926 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.078494 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.044769 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8248 % Double Excitation Contribution (+/-): 32.5559 % / 55.6193 % ||T1||/||T2|| : 0.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.331575 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.558643 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.559243 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.210172 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.413312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.068775 Printed all double excitations greater than 0.187803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6269447144 17.0600335010 2 1.6537945458 45.0020387902 3 1.6599049308 45.1683108232 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.981007757303274 @@ 3 2 -193.954157925862859 @@ 3 3 -193.948047540895715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7318 % Double Excitation Contribution : 2.2682 % ||T1||/||T2|| : 6.5641 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 | 14 | | 0.987393 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.052743 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054055 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.069364 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.032736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3597 % Double Excitation Contribution : 22.6403 % ||T1||/||T2|| : 1.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.871632 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.331912 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.289453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.175909 Printed all double excitations greater than 0.095164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6829 % Double Excitation Contribution : 74.3171 % ||T1||/||T2|| : 0.5879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.502085 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.562644 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.608680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.101357 Printed all double excitations greater than 0.172415 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.5950394083 16.1918459604 2 1.6164690876 43.9863614062 3 1.6298294142 44.3499143877 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.012913063325925 @@ 3 2 -193.991483384067465 @@ 3 3 -193.978123057423574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3415 % Double Excitation Contribution (+/-): 0.1718 % / 0.4866 % ||T1||/||T2|| : 12.2829 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 | 14 | | 0.994065 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027596 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032320 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.3291 % / 1.4628 % ||T1||/||T2|| : 7.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973926 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.078495 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.044769 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8249 % Double Excitation Contribution (+/-): 32.5559 % / 55.6193 % ||T1||/||T2|| : 0.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.331575 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.210166 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.558648 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.559243 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.413307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.068775 Printed all double excitations greater than 0.187803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.2294756414 33.4557340539 2 1.2428921801 33.8208166449 3 1.5543998564 42.2973717089 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.378476830306596 @@ 4 2 -194.365060291543955 @@ 4 3 -194.053552615248549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7980 % Double Excitation Contribution : 1.2020 % ||T1||/||T2|| : 9.0661 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 | 10 | | 0.700929 | | 7 6 | 1 1 | 8 | | -0.700929 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009617 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.008705 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005146 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009364 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004599 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009364 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005409 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005409 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006327 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006327 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009617 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004599 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009364 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009364 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008218 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011399 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011399 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.008705 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005146 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005409 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005409 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006327 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006327 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011399 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008218 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011399 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007274 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004954 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007274 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007605 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004954 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007274 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007274 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007605 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007605 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007605 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005850 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006483 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006483 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005551 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005850 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005551 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007357 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017998 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009919 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017998 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004596 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005850 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007308 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005345 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011468 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004445 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006471 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007357 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008235 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006483 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007357 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005850 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006471 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008235 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006483 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007357 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017998 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007308 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009919 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017998 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011468 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004445 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005345 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004596 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004485 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004485 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007664 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005150 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005150 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008348 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008348 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007664 | | 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005140 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005385 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005150 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008348 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005150 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008348 | | 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005140 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005385 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008826 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008826 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008826 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008826 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005896 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011736 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007633 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011181 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008542 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004987 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008513 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013558 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007358 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013090 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007358 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013558 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013090 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004987 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008513 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013558 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007633 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011181 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005896 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008542 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011736 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013558 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005395 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007521 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.014593 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011379 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007797 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004494 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004941 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005204 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005521 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004941 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005486 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005283 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005395 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014593 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009405 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004619 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005486 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005521 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014593 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011379 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007797 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.014593 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007521 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009405 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005204 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004494 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005283 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004619 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004941 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.004385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6369 % Double Excitation Contribution : 1.3631 % ||T1||/||T2|| : 8.5064 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 | 10 | | 0.701099 | | 7 6 | 1 1 | 8 | | 0.701099 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025084 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025084 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023723 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0047 % Double Excitation Contribution : 99.9953 % ||T1||/||T2|| : 0.0069 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 | 10 | | 0.004777 | | 7 6 | 1 1 | 8 | | 0.004777 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.909410 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.363702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.1901273298 32.3850120310 2 1.2291508904 33.4468971302 3 1.5652489571 42.5925907564 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.417825141827791 @@ 4 2 -194.378801581283625 @@ 4 3 -194.042703514549657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6501 % Double Excitation Contribution (+/-): 0.0913 % / 0.2585 % ||T1||/||T2|| : 16.8769 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 | 10 | | 0.702358 | | 7 6 | 1 1 | 8 | | 0.702358 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004689 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003905 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003251 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002682 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003874 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002960 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004682 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004637 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003007 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004495 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002557 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002692 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003032 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003185 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004689 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004637 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003007 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004495 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002960 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004682 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004021 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002446 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004052 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003479 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002458 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005660 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003905 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003251 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002682 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003874 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002692 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002557 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003185 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003032 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002458 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005660 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004021 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002446 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004052 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003479 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002426 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002753 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003600 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002426 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003600 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003778 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002659 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002425 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003778 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005495 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004674 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005495 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004674 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010431 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004627 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005650 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004485 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002920 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007443 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003146 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002668 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005995 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002373 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003347 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003539 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002715 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004290 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003251 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003689 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002920 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003347 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003539 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002715 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004290 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003251 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003689 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004485 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007443 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003146 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004627 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010431 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005650 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005995 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002373 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002668 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003770 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002549 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002499 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004169 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003770 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002772 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002549 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004169 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002499 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002772 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004343 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003489 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004343 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003021 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005876 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003409 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005431 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004462 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004283 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002505 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002441 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004220 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004584 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004699 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006950 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004699 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006679 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006950 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002441 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004220 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006679 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003409 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005431 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003021 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004462 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004283 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005876 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004584 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002505 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002523 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003532 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007505 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004154 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005460 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005023 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.002889 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005055 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002868 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002442 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002725 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002523 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002910 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005055 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007505 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005460 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005023 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002910 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003532 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.002889 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002725 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004154 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002442 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.002366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5763 % Double Excitation Contribution (+/-): 0.0991 % / 0.3246 % ||T1||/||T2|| : 15.3296 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 | 10 | | -0.703761 | | 7 6 | 1 1 | 8 | | 0.703761 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014091 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1975 % Double Excitation Contribution (+/-): 0.0075 % / 99.7951 % ||T1||/||T2|| : 0.0445 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 | 5 | | 0.030595 | | 3 2 | 1 1 | 3 | | 0.030595 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.486758 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.501519 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.486758 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.501519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.008887 Printed all double excitations greater than 0.199802 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.7371449233 20.0587337253 2 0.8048461378 21.9009774845 3 1.5210937370 41.3910660979 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.870807548403718 @@ 5 2 -194.803106333907095 @@ 5 3 -194.086858734630425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5838 % Double Excitation Contribution : 1.4162 % ||T1||/||T2|| : 8.3435 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 | 22 | | -0.701780 | | 3 7 | 1 1 | 24 | | 0.701780 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026521 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.038791 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026521 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4981 % Double Excitation Contribution : 1.5019 % ||T1||/||T2|| : 8.0983 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 | 22 | | 0.699788 | | 3 7 | 1 1 | 24 | | 0.699788 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026110 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037683 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026110 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8148 % Double Excitation Contribution : 3.1852 % ||T1||/||T2|| : 5.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.251112 | | 5 1 | 1 2 | 7 | | 0.948289 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.038930 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.056911 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.057402 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.057402 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.041637 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.039904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035694 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.6657158349 18.1150493579 2 0.7080402646 19.2667556753 3 1.4517695762 39.5046597235 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.942236636776727 @@ 5 2 -194.899912207100073 @@ 5 3 -194.156182895424394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6526 % Double Excitation Contribution (+/-): 0.0935 % / 0.2538 % ||T1||/||T2|| : 16.9378 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 | 22 | | 0.702933 | | 3 7 | 1 1 | 24 | | 0.702933 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014667 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6105 % Double Excitation Contribution (+/-): 0.0876 % / 0.3019 % ||T1||/||T2|| : 15.9924 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 | 22 | | 0.705045 | | 3 7 | 1 1 | 24 | | -0.705045 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013042 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014886 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013042 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.2397 % / 0.6227 % ||T1||/||T2|| : 10.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.341911 | | 5 1 | 1 2 | 7 | | 0.922914 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022698 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028120 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022698 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018573 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7796233462 21.2146304135 2 1.1418216747 31.0705482909 3 1.5098685557 41.0856133767 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.828329125430116 @@ 6 2 -194.466130796917781 @@ 6 3 -194.098083915929010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8573 % Double Excitation Contribution : 2.1427 % ||T1||/||T2|| : 6.7580 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 | 14 | | 0.986001 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.037331 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033261 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.033437 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067204 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2878 % Double Excitation Contribution : 1.7122 % ||T1||/||T2|| : 7.5767 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 | 15 | | 0.987079 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.037817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9920 % Double Excitation Contribution : 99.0080 % ||T1||/||T2|| : 0.1001 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 | 14 | | 0.027060 | | 2 5 | 1 1 | 12 | | 0.078054 | | 5 2 | 1 1 | 5 | | -0.054533 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.734958 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.618870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.019920 Printed all double excitations greater than 0.199005 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7682365175 20.9047790420 2 1.0918522308 29.7108105535 3 1.4832547847 40.3614158278 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.839715954160482 @@ 6 2 -194.516100240842036 @@ 6 3 -194.124697686965476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1191 % / 0.4386 % ||T1||/||T2|| : 13.3529 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 | 14 | | 0.995094 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015105 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018491 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027503 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017402 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4783 % Double Excitation Contribution (+/-): 0.1415 % / 0.3802 % ||T1||/||T2|| : 13.8093 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 | 15 | | 0.988180 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6625 % Double Excitation Contribution (+/-): 12.5777 % / 85.7598 % ||T1||/||T2|| : 0.1300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.115579 | | 5 2 | 1 1 | 5 | | 0.054276 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.561055 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349112 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.708840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.025787 Printed all double excitations greater than 0.198331 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7796233462 21.2146304135 2 1.1418216747 31.0705482909 3 1.5098685557 41.0856133767 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.828329125430116 @@ 7 2 -194.466130796917810 @@ 7 3 -194.098083915929038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8573 % Double Excitation Contribution : 2.1427 % ||T1||/||T2|| : 6.7580 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 | 15 | | 0.986001 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033261 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.037331 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.033437 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047891 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2878 % Double Excitation Contribution : 1.7122 % ||T1||/||T2|| : 7.5767 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 | 16 | | 0.987079 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.037817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9920 % Double Excitation Contribution : 99.0080 % ||T1||/||T2|| : 0.1001 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 | 15 | | 0.027060 | | 3 5 | 1 1 | 12 | | 0.078054 | | 5 3 | 1 1 | 6 | | -0.054533 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.734958 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.618870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.019920 Printed all double excitations greater than 0.199005 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7682365175 20.9047790420 2 1.0918522308 29.7108105535 3 1.4832547847 40.3614158278 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.839715954160482 @@ 7 2 -194.516100240842036 @@ 7 3 -194.124697686965476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1191 % / 0.4386 % ||T1||/||T2|| : 13.3529 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 | 15 | | 0.995094 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015105 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017402 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018491 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024777 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4783 % Double Excitation Contribution (+/-): 0.1415 % / 0.3802 % ||T1||/||T2|| : 13.8093 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 | 16 | | 0.988180 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6625 % Double Excitation Contribution (+/-): 12.5777 % / 85.7598 % ||T1||/||T2|| : 0.1300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.115579 | | 5 3 | 1 1 | 6 | | 0.054276 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.561055 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349112 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.708840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.025787 Printed all double excitations greater than 0.198331 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.7371449911 20.0587355708 2 0.7397109883 20.1285599078 3 1.6071650467 43.7331855748 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.870807480582869 @@ 8 2 -194.868241483336135 @@ 8 3 -194.000787424958730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5838 % Double Excitation Contribution : 1.4162 % ||T1||/||T2|| : 8.3435 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 | 10 | | 0.701762 | | 3 6 | 1 1 | 8 | | 0.701797 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.034105 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026472 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026470 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.034103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6238 % Double Excitation Contribution : 1.3762 % ||T1||/||T2|| : 8.4655 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 | 10 | | -0.701853 | | 3 6 | 1 1 | 8 | | 0.701847 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033959 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024676 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024676 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.033959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0062 % Double Excitation Contribution : 99.9938 % ||T1||/||T2|| : 0.0079 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 | 10 | | -0.005437 | | 3 6 | 1 1 | 8 | | 0.005437 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.702603 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.702599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.7080402646 19.2667556753 2 0.7420299236 20.1916613469 3 1.5757426043 42.8781374227 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.899912207100073 @@ 8 2 -194.865922548048474 @@ 8 3 -194.032209867327822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6105 % Double Excitation Contribution (+/-): 0.0876 % / 0.3019 % ||T1||/||T2|| : 15.9924 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 | 10 | | 0.705045 | | 3 6 | 1 1 | 8 | | 0.705045 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015293 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012636 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012636 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5786 % Double Excitation Contribution (+/-): 0.0949 % / 0.3265 % ||T1||/||T2|| : 15.3719 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 | 10 | | -0.705241 | | 3 6 | 1 1 | 8 | | 0.705241 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013429 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013429 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0018 % Double Excitation Contribution (+/-): 98.4841 % / 1.5141 % ||T1||/||T2|| : 0.0042 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 | 10 | | -0.002755 | | 3 6 | 1 1 | 8 | | 0.002755 | | 6 3 | 1 1 | 5 | | -0.001120 | | 7 2 | 1 1 | 3 | | 0.001120 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.986919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.000842 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -195.6079524716671472 Iter. 1: Coupled cluster CC3 energy : -195.6113081594934897 Iter. 2: Coupled cluster CC3 energy : -195.6111708909362221 Iter. 3: Coupled cluster CC3 energy : -195.6112051962313103 Iter. 4: Coupled cluster CC3 energy : -195.6112079793678333 Iter. 5: Coupled cluster CC3 energy : -195.6112076243237823 Iter. 6: Coupled cluster CC3 energy : -195.6112076664527706 Iter. 7: Coupled cluster CC3 energy : -195.6112076686541741 CC3 energy converged to within 0.10D-07 is -195.611207668654 Final 2-norm of the CC vector function: 3.52569884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6079524717 Total CC3 energy: -195.6112076687 +--------------------------------------------+ ! 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: 1541 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= 1.539632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2419112546 33.7941243047 2 1.3536762483 36.8354044887 3 1.3826170289 37.6229231879 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.369296414014940 @@ 1 2 -194.257531420342104 @@ 1 3 -194.228590639782880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8004 % Double Excitation Contribution : 1.1996 % ||T1||/||T2|| : 9.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.701650 | | 7 7 | 1 1 | 23 | | -0.701650 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024440 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.005435 | | 7 7 | 1 1 | 23 | | -0.005435 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.650095 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.650095 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.223239 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.223239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5192 % Double Excitation Contribution : 64.4808 % ||T1||/||T2|| : 0.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.361976 | | 6 6 | 1 1 | 21 | | 0.318523 | | 7 7 | 1 1 | 23 | | 0.318523 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.515176 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.515176 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.177081 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.177081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.119196 Printed all double excitations greater than 0.160600 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= 1.382617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241959 33.795433 2 1.361857 37.058016 3 1.388222 37.775440 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= 1.388222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241958 33.795405 2 1.361578 37.050422 3 1.388041 37.770529 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= 1.388041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241958 33.795406 2 1.361587 37.050656 3 1.388046 37.770649 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.223161807215916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8042 % Double Excitation Contribution : 1.1958 % ||T1||/||T2|| : 9.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.701663 | | 7 7 | 1 1 | 23 | | -0.701663 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution : 99.9971 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.003731 | | 7 7 | 1 1 | 23 | | -0.003731 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649299 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649299 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224702 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9893 % Double Excitation Contribution : 56.0107 % ||T1||/||T2|| : 0.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.137038 | | 5 5 | 1 1 | 15 | | 0.384008 | | 6 6 | 1 1 | 21 | | 0.363318 | | 7 7 | 1 1 | 23 | | 0.363318 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.477824 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.477824 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.165608 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.165608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.132649 Printed all double excitations greater than 0.149681 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= 1.361587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241963 33.795543 2 1.362893 37.086208 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= 1.362893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241963 33.795537 2 1.362832 37.084538 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.248375915322669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution : 1.1957 % ||T1||/||T2|| : 9.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.701663 | | 7 7 | 1 1 | 23 | | -0.701663 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution : 99.9975 % ||T1||/||T2|| : 0.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.003492 | | 7 7 | 1 1 | 23 | | -0.003492 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649185 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649185 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224888 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.241963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242000 33.796529 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.369208038235342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8076 % Double Excitation Contribution : 1.1924 % ||T1||/||T2|| : 9.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.701675 | | 7 7 | 1 1 | 23 | | -0.701675 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024117 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.487604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1300675994 30.7507036298 2 1.1895991286 32.3706389452 3 1.4547748908 39.5864384923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.481140069281281 @@ 1 2 -194.421608540015285 @@ 1 3 -194.156432777862733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7248 % Double Excitation Contribution (+/-): 0.1144 % / 0.1608 % ||T1||/||T2|| : 19.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.686416 | | 7 7 | 1 1 | 23 | | 0.686416 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6268 % Double Excitation Contribution (+/-): 0.0975 % / 0.2756 % ||T1||/||T2|| : 16.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.702280 | | 7 7 | 1 1 | 23 | | 0.702280 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015101 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1577 % Double Excitation Contribution (+/-): 0.0069 % / 99.8354 % ||T1||/||T2|| : 0.0397 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 | 11 | | -0.024205 | | 3 3 | 1 1 | 13 | | 0.024205 | | 6 6 | 1 1 | 21 | | -0.014064 | | 7 7 | 1 1 | 23 | | 0.014064 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.007943 Printed all double excitations greater than 0.199842 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= 1.454775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130062 30.750546 2 1.189600 32.370656 3 1.455507 39.606349 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= 1.455507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130062 30.750550 2 1.189600 32.370655 3 1.455490 39.605908 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.155717291258725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7248 % Double Excitation Contribution (+/-): 0.1144 % / 0.1608 % ||T1||/||T2|| : 19.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.686416 | | 7 7 | 1 1 | 23 | | 0.686416 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6269 % Double Excitation Contribution (+/-): 0.0975 % / 0.2756 % ||T1||/||T2|| : 16.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.702280 | | 7 7 | 1 1 | 23 | | 0.702280 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015102 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1572 % Double Excitation Contribution (+/-): 0.0069 % / 99.8359 % ||T1||/||T2|| : 0.0397 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 | 11 | | -0.024203 | | 3 3 | 1 1 | 13 | | 0.024203 | | 6 6 | 1 1 | 21 | | -0.013982 | | 7 7 | 1 1 | 23 | | 0.013982 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.007931 Printed all double excitations greater than 0.199843 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= 1.189600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130047 30.750156 2 1.189640 32.371750 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.421567700254514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7257 % Double Excitation Contribution (+/-): 0.1139 % / 0.1604 % ||T1||/||T2|| : 19.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.686387 | | 7 7 | 1 1 | 23 | | 0.686387 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6281 % Double Excitation Contribution (+/-): 0.0972 % / 0.2747 % ||T1||/||T2|| : 16.3676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.702280 | | 7 7 | 1 1 | 23 | | 0.702280 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015063 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012197 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.130047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130039 30.749913 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.481169112272170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7257 % Double Excitation Contribution (+/-): 0.1139 % / 0.1604 % ||T1||/||T2|| : 19.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.686387 | | 7 7 | 1 1 | 23 | | 0.686387 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010475 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.659905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6336184975 17.2416363770 2 1.5258261452 41.5198414738 3 1.6134615251 43.9045214676 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.977589171190630 @@ 2 2 -194.085381523483676 @@ 2 3 -193.997746143551694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3844 % Double Excitation Contribution : 2.6156 % ||T1||/||T2|| : 6.1018 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 | 13 | | 0.985593 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.036029 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075440 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059712 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0248 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 | 5 | | 0.016401 | | 2 1 | 1 2 | 3 | | -0.017342 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.618423 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.748032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.004949 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2342 % Double Excitation Contribution : 97.7658 % ||T1||/||T2|| : 0.1512 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 | 5 | | 0.076977 | | 2 1 | 1 2 | 3 | | -0.118105 | | 5 6 | 1 1 | 13 | | -0.036741 | | 5 6 | 2 1 | 14 | | -0.030406 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.725313 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.621486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.029895 Printed all double excitations greater than 0.197753 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= 1.613462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633516 17.238848 2 1.527245 41.558455 3 1.583518 43.089704 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= 1.583518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633450 17.237057 2 1.528135 41.582668 3 1.584370 43.112893 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= 1.584370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633452 17.237112 2 1.528111 41.582017 3 1.584346 43.112238 Converged root to diff. 0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.026862038882712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3916 % Double Excitation Contribution : 2.6084 % ||T1||/||T2|| : 6.1105 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 | 13 | | 0.985631 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035959 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075323 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059591 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0632 % Double Excitation Contribution : 99.9368 % ||T1||/||T2|| : 0.0252 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 | 5 | | 0.016601 | | 2 1 | 1 2 | 3 | | -0.017696 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.619666 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005029 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 16 | | -0.000622 | | 8 7 | 1 1 | 19 | | -0.000623 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.487275 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.487328 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.487314 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.487307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 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= 1.528111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633333 17.233868 2 1.529760 41.626884 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= 1.529760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633337 17.233972 2 1.529715 41.625660 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.081492752186676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3966 % Double Excitation Contribution : 2.6034 % ||T1||/||T2|| : 6.1165 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 | 13 | | 0.985657 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035909 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075242 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059510 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.057962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution : 99.9352 % ||T1||/||T2|| : 0.0255 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 | 5 | | 0.016753 | | 2 1 | 1 2 | 3 | | -0.017977 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.620628 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005091 Printed all double excitations greater than 0.199935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631862 17.193842 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631860 17.193784 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.979347730006793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4624 % Double Excitation Contribution : 2.5376 % ||T1||/||T2|| : 6.1974 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 | 13 | | 0.985995 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035258 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.074095 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058398 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.629829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021046582 16.3841011891 2 1.5006565053 40.8349407330 3 1.5172048647 41.2852444983 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.009103010447546 @@ 2 2 -194.110551163349783 @@ 2 3 -194.094002803963292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2403 % Double Excitation Contribution (+/-): 0.1987 % / 0.5610 % ||T1||/||T2|| : 11.4297 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 | 13 | | 0.993491 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017842 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035302 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025297 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2494 % Double Excitation Contribution (+/-): 56.1948 % / 43.5558 % ||T1||/||T2|| : 0.0500 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 | 5 | | -0.040685 | | 2 1 | 1 2 | 3 | | -0.027887 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.494693 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.738726 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.311375 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.267394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.009988 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1853 % Double Excitation Contribution (+/-): 10.2488 % / 89.5659 % ||T1||/||T2|| : 0.0431 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 | 5 | | -0.035308 | | 2 1 | 1 2 | 3 | | -0.022083 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.304953 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.314211 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.415628 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.766034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008609 Printed all double excitations greater than 0.199815 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= 1.517205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601849 16.377146 2 1.503914 40.923590 3 1.520534 41.375826 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= 1.520534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601859 16.377409 2 1.503821 40.921049 3 1.520438 41.373226 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.090769525572426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2434 % Double Excitation Contribution (+/-): 0.1978 % / 0.5588 % ||T1||/||T2|| : 11.4532 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 | 13 | | 0.993508 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2628 % Double Excitation Contribution (+/-): 55.4997 % / 44.2375 % ||T1||/||T2|| : 0.0513 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 | 5 | | -0.041484 | | 2 1 | 1 2 | 3 | | -0.029002 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499138 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734043 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307847 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.010252 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 10.7897 % / 89.0242 % ||T1||/||T2|| : 0.0432 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 | 5 | | -0.035176 | | 2 1 | 1 2 | 3 | | -0.022473 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.299969 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.322385 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.418759 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.762853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008629 Printed all double excitations greater than 0.199814 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= 1.503821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601810 16.376092 2 1.504288 40.933762 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= 1.504288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601812 16.376129 2 1.504275 40.933408 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.106932553222236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2434 % Double Excitation Contribution (+/-): 0.1978 % / 0.5588 % ||T1||/||T2|| : 11.4532 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 | 13 | | 0.993508 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2629 % Double Excitation Contribution (+/-): 55.4966 % / 44.2405 % ||T1||/||T2|| : 0.0513 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 | 5 | | -0.041501 | | 2 1 | 1 2 | 3 | | -0.029008 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499156 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734017 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307845 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.010255 Printed all double excitations greater than 0.199737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600290 16.334727 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600287 16.334651 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.010920268198248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2630 % Double Excitation Contribution (+/-): 0.1926 % / 0.5445 % ||T1||/||T2|| : 11.6053 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 | 13 | | 0.993615 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017448 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034642 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024683 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.659905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6336184973 17.2416363733 2 1.5258261451 41.5198414721 3 1.6134615221 43.9045213867 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.977589171326855 @@ 3 2 -194.085381523547511 @@ 3 3 -193.997746146521280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3844 % Double Excitation Contribution : 2.6156 % ||T1||/||T2|| : 6.1018 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 | 14 | | 0.985593 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058154 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059712 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075440 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.036029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0248 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 | 6 | | 0.016401 | | 3 1 | 1 2 | 3 | | -0.017342 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.618428 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.748027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.004949 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2342 % Double Excitation Contribution : 97.7658 % ||T1||/||T2|| : 0.1512 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 | 6 | | 0.076976 | | 3 1 | 1 2 | 3 | | -0.118105 | | 5 7 | 1 1 | 14 | | -0.036741 | | 5 7 | 2 1 | 15 | | -0.030407 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.621183 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.725616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.029895 Printed all double excitations greater than 0.197753 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= 1.613462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633516 17.238848 2 1.527245 41.558455 3 1.583518 43.089704 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= 1.583518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633450 17.237057 2 1.528135 41.582668 3 1.584370 43.112893 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= 1.584370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633452 17.237112 2 1.528111 41.582017 3 1.584346 43.112238 Converged root to diff. 0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.026862041868725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3916 % Double Excitation Contribution : 2.6084 % ||T1||/||T2|| : 6.1105 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 | 14 | | 0.985631 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058041 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059591 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075323 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0632 % Double Excitation Contribution : 99.9368 % ||T1||/||T2|| : 0.0252 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 | 6 | | 0.016601 | | 3 1 | 1 2 | 3 | | -0.017696 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.619666 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005029 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 17 | | -0.000623 | | 8 6 | 1 1 | 13 | | 0.000622 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.487290 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.487327 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | -0.487304 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.487300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 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= 1.528111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633333 17.233868 2 1.529760 41.626884 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= 1.529760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633337 17.233972 2 1.529715 41.625660 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.081492753881804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3966 % Double Excitation Contribution : 2.6034 % ||T1||/||T2|| : 6.1165 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 | 14 | | 0.985657 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.057962 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059510 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075242 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution : 99.9352 % ||T1||/||T2|| : 0.0255 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 | 6 | | 0.016752 | | 3 1 | 1 2 | 3 | | -0.017977 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.620628 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005091 Printed all double excitations greater than 0.199935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631862 17.193842 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631860 17.193784 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.979347730010318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4624 % Double Excitation Contribution : 2.5376 % ||T1||/||T2|| : 6.1974 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 | 14 | | 0.985995 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056913 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058398 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.074095 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031860 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.629829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021046582 16.3841011894 2 1.5006565053 40.8349407323 3 1.5172048652 41.2852445128 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.009103010437059 @@ 3 2 -194.110551163375618 @@ 3 3 -194.094002803430811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2403 % Double Excitation Contribution (+/-): 0.1987 % / 0.5610 % ||T1||/||T2|| : 11.4297 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 | 14 | | 0.993491 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030374 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035302 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017842 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2494 % Double Excitation Contribution (+/-): 56.1948 % / 43.5558 % ||T1||/||T2|| : 0.0500 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 | 6 | | -0.040685 | | 3 1 | 1 2 | 3 | | -0.027887 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.311377 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.494691 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.738726 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.267397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.009988 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1853 % Double Excitation Contribution (+/-): 10.2488 % / 89.5659 % ||T1||/||T2|| : 0.0431 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 | 6 | | -0.035308 | | 3 1 | 1 2 | 3 | | -0.022083 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.415651 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.304976 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.314211 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.766011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008609 Printed all double excitations greater than 0.199815 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= 1.517205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601849 16.377146 2 1.503914 40.923590 3 1.520534 41.375826 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= 1.520534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601859 16.377409 2 1.503821 40.921049 3 1.520438 41.373227 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.090769524577354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2434 % Double Excitation Contribution (+/-): 0.1978 % / 0.5588 % ||T1||/||T2|| : 11.4532 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 | 14 | | 0.993508 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2628 % Double Excitation Contribution (+/-): 55.4997 % / 44.2375 % ||T1||/||T2|| : 0.0513 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 | 6 | | -0.041484 | | 3 1 | 1 2 | 3 | | -0.029002 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307849 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499137 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734043 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.010252 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 10.7897 % / 89.0242 % ||T1||/||T2|| : 0.0432 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 | 6 | | -0.035176 | | 3 1 | 1 2 | 3 | | -0.022473 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.418775 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.299984 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.322384 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.762837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008629 Printed all double excitations greater than 0.199814 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= 1.503821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601810 16.376092 2 1.504288 40.933762 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= 1.504288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601812 16.376129 2 1.504275 40.933408 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.106932553398963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2434 % Double Excitation Contribution (+/-): 0.1978 % / 0.5588 % ||T1||/||T2|| : 11.4532 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 | 14 | | 0.993508 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2629 % Double Excitation Contribution (+/-): 55.4966 % / 44.2405 % ||T1||/||T2|| : 0.0513 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 | 6 | | -0.041501 | | 3 1 | 1 2 | 3 | | -0.029008 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307847 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499154 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734017 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.010255 Printed all double excitations greater than 0.199737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600290 16.334727 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600287 16.334651 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.010920268172327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2630 % Double Excitation Contribution (+/-): 0.1926 % / 0.5445 % ||T1||/||T2|| : 11.6053 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 | 14 | | 0.993615 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029751 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034642 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017448 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.554400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2287424725 33.4357835146 2 1.2419066292 33.7939984403 3 1.3528648738 36.8133258643 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.382465196144722 @@ 4 2 -194.369301039445787 @@ 4 3 -194.258342794884953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7230 % Double Excitation Contribution : 1.2770 % ||T1||/||T2|| : 8.7925 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 | 10 | | 0.700641 | | 7 6 | 1 1 | 8 | | -0.700641 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004582 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009718 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009626 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005269 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009484 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004771 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009484 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005533 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005533 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006372 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006372 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004582 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009718 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004771 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009484 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009484 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008497 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011508 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011508 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009626 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005269 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005533 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005533 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006372 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006372 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011508 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008497 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011508 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007450 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005336 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007450 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007654 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005336 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007450 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007450 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007654 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007654 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007654 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005957 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006608 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006608 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005354 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005957 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005354 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007461 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018273 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009543 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018273 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004558 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005957 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006877 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011619 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007461 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008304 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006608 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007461 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005957 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008304 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006608 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007461 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018273 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006877 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009543 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018273 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011619 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004558 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007775 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005232 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005232 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008507 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008507 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007775 | | 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005243 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005461 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005232 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008507 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005232 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008507 | | 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005243 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005461 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009081 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009081 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009081 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009081 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006122 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012067 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007710 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011373 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008662 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005099 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008633 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013896 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007383 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013272 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007383 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013896 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013272 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005099 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008633 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013896 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007710 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011373 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006122 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008662 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012067 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013896 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005526 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008561 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017100 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011569 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008888 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004658 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004998 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005471 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006338 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004998 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005710 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005461 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005526 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.017100 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009546 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004681 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005710 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006338 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.017100 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011569 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008888 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.017100 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008561 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009546 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005471 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004658 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005461 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004681 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004998 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.004520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution : 1.5128 % ||T1||/||T2|| : 8.0687 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 | 10 | | 0.700537 | | 7 6 | 1 1 | 8 | | 0.700537 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025427 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025427 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029690 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0033 % Double Excitation Contribution : 99.9967 % ||T1||/||T2|| : 0.0057 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 | 10 | | -0.004031 | | 7 6 | 1 1 | 8 | | -0.004031 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.931435 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.319604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 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= 1.352865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.228785 33.436951 2 1.241968 33.795680 3 1.363318 37.097774 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= 1.363318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.228784 33.436910 2 1.241966 33.795614 3 1.362807 37.083862 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= 1.362807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.228784 33.436912 2 1.241966 33.795618 3 1.362832 37.084544 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.248375700208697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7263 % Double Excitation Contribution : 1.2737 % ||T1||/||T2|| : 8.8040 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 | 10 | | 0.700649 | | 7 6 | 1 1 | 8 | | -0.700649 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004575 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009715 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009584 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005267 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009481 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004765 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009481 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005531 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005531 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004575 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009715 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004765 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009481 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009481 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008490 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011505 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011505 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009584 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005267 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005531 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005531 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011505 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008490 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011505 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007446 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005324 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007446 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007653 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005324 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007446 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007446 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007653 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007653 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007653 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005955 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006606 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006606 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005365 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005955 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005365 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007459 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018253 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009546 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018253 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004559 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005955 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006881 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011605 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007459 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008298 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006606 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007459 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005955 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008298 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006606 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007459 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018253 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006881 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009546 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018253 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011605 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004559 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007772 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005230 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005230 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008504 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008504 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007772 | | 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005239 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005460 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005230 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008504 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005230 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008504 | | 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005239 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005460 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009076 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009076 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009076 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009076 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006113 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012056 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011367 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008658 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005095 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008630 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013887 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007380 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013267 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007380 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013887 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013267 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005095 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008630 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013887 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011367 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006113 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008658 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012056 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013887 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005523 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008522 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016977 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011566 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008847 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004654 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005463 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006309 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005704 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005457 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005523 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016977 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009544 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004680 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005704 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006309 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016977 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011566 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008847 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016977 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008522 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009544 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005463 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004654 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005457 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004680 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.004514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4957 % Double Excitation Contribution : 1.5043 % ||T1||/||T2|| : 8.0917 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 | 10 | | 0.700566 | | 7 6 | 1 1 | 8 | | 0.700566 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025399 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025399 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029395 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution : 99.9987 % ||T1||/||T2|| : 0.0036 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 | 10 | | -0.002500 | | 7 6 | 1 1 | 8 | | -0.002500 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930213 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.322335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 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= 1.241966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.228808 33.437554 2 1.241999 33.796515 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.369208567214315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution : 1.2725 % ||T1||/||T2|| : 8.8081 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 | 10 | | 0.700654 | | 7 6 | 1 1 | 8 | | -0.700654 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 | | 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 | | 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.004512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution : 1.4998 % ||T1||/||T2|| : 8.1042 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 | 10 | | 0.700583 | | 7 6 | 1 1 | 8 | | 0.700583 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025393 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025393 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029224 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024493 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.228808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.228809 33.437603 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.382398313538090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution : 1.2725 % ||T1||/||T2|| : 8.8081 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 | 10 | | 0.700654 | | 7 6 | 1 1 | 8 | | -0.700654 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 | | 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 | | 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.004512 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.565249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1895872615 32.3703160250 2 1.2284354896 33.4274300852 3 1.2998451468 35.3705857031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.421620407115256 @@ 4 2 -194.382772179033822 @@ 4 3 -194.311362521851891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6264 % Double Excitation Contribution (+/-): 0.0976 % / 0.2759 % ||T1||/||T2|| : 16.3302 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 | 10 | | 0.702280 | | 7 6 | 1 1 | 8 | | 0.702280 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004745 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004649 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003776 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002734 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004054 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004741 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004805 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003042 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004565 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002635 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002767 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004745 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004805 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003042 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004565 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004741 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004321 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002522 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004143 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005715 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004649 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003776 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002734 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004054 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002767 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002635 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005715 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004321 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002522 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004143 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002614 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003699 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002614 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003699 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003812 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003812 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005878 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004787 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005878 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004787 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010748 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005735 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004361 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002973 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007766 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002956 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002658 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006075 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003243 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002710 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004317 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003311 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003737 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002973 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003243 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003599 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002710 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004317 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003311 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003737 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004361 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007766 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002956 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010748 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005735 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006075 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002658 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003823 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002587 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002538 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004247 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003823 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002809 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002587 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004247 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002538 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002809 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004474 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003582 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004474 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003130 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006036 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003451 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005529 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004554 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004341 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002557 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002497 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004719 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004803 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007050 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004803 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006855 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007050 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002497 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006855 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003451 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005529 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003130 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004554 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004341 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006036 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004719 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002557 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002589 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004016 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009371 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005543 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003062 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005497 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002492 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002969 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002451 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002803 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002589 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003017 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002451 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005497 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002492 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009371 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005543 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003017 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004016 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003062 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002803 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.002445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5235 % Double Excitation Contribution (+/-): 0.1070 % / 0.3694 % ||T1||/||T2|| : 14.4526 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 | 10 | | -0.703567 | | 7 6 | 1 1 | 8 | | 0.703567 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014482 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014482 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015860 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution (+/-): 0.1087 % / 99.8535 % ||T1||/||T2|| : 0.0194 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 | 10 | | -0.013721 | | 7 6 | 1 1 | 8 | | 0.013721 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.931882 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.317864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.003889 Printed all double excitations greater than 0.199962 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= 1.299845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189624 32.371324 2 1.228506 33.429350 3 1.314143 35.759649 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= 1.314143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189624 32.371318 2 1.228505 33.429322 3 1.313431 35.740276 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= 1.313431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189624 32.371318 2 1.228505 33.429323 3 1.313467 35.741244 Converged root to diff. -0.000036 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.297741083223173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0973 % / 0.2751 % ||T1||/||T2|| : 16.3560 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 | 10 | | 0.702280 | | 7 6 | 1 1 | 8 | | 0.702280 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004744 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004601 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003745 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002733 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004049 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004740 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004797 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003041 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004563 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002765 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004744 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004797 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003041 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004563 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004740 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004305 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002519 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004140 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005714 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004601 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003745 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002733 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004049 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002765 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005714 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004305 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002519 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004140 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005860 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004785 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005860 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004785 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010723 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005734 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004350 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007743 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002961 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006065 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003596 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002706 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004313 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003309 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003596 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002706 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004313 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003309 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004350 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007743 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002961 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010723 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005734 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006065 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003821 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004245 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003821 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004245 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003579 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003124 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006029 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005527 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004551 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004340 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002556 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002496 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004715 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004797 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007048 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004797 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006848 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007048 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002496 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006848 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005527 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003124 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004551 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004340 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006029 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004715 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002556 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002588 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003994 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009299 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005515 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003050 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005476 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002472 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002966 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002449 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002801 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002588 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003002 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004249 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002449 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005476 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002472 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009299 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005515 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003002 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003994 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004249 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003050 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002801 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.002441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.1066 % / 0.3651 % ||T1||/||T2|| : 14.5265 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 | 10 | | -0.703581 | | 7 6 | 1 1 | 8 | | 0.703581 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014454 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014454 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015628 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0089 % Double Excitation Contribution (+/-): 0.1112 % / 99.8799 % ||T1||/||T2|| : 0.0094 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 | 10 | | -0.006619 | | 7 6 | 1 1 | 8 | | 0.006619 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.930407 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.321445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.001888 Printed all double excitations greater than 0.199991 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= 1.228505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189640 32.371764 2 1.228524 33.429833 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.382683878967754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6279 % Double Excitation Contribution (+/-): 0.0972 % / 0.2749 % ||T1||/||T2|| : 16.3633 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 | 10 | | 0.702281 | | 7 6 | 1 1 | 8 | | 0.702281 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.002440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5289 % Double Excitation Contribution (+/-): 0.1065 % / 0.3646 % ||T1||/||T2|| : 14.5356 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 | 10 | | -0.703584 | | 7 6 | 1 1 | 8 | | 0.703584 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014450 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014450 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015599 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013727 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.189640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189641 32.371781 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.421566580704479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6279 % Double Excitation Contribution (+/-): 0.0972 % / 0.2749 % ||T1||/||T2|| : 16.3633 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 | 10 | | 0.702281 | | 7 6 | 1 1 | 8 | | 0.702281 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.002440 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.521094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7381727275 20.0867017002 2 0.8049984524 21.9051221758 3 1.5276403857 41.5692094693 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.873034941195925 @@ 5 2 -194.806209216285538 @@ 5 3 -194.083567282976617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5008 % Double Excitation Contribution : 1.4992 % ||T1||/||T2|| : 8.1057 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 | 22 | | -0.701473 | | 3 7 | 1 1 | 24 | | 0.701473 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4075 % Double Excitation Contribution : 1.5925 % ||T1||/||T2|| : 7.8609 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 | 22 | | 0.699532 | | 3 7 | 1 1 | 24 | | 0.699532 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1990 % Double Excitation Contribution : 3.8010 % ||T1||/||T2|| : 5.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.255034 | | 5 1 | 1 2 | 7 | | 0.943894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 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= 1.527640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738175 20.086772 2 0.805001 21.905181 3 1.527655 41.569611 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.083552527903350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5008 % Double Excitation Contribution : 1.4992 % ||T1||/||T2|| : 8.1057 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 | 22 | | -0.701473 | | 3 7 | 1 1 | 24 | | 0.701473 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4075 % Double Excitation Contribution : 1.5925 % ||T1||/||T2|| : 7.8609 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 | 22 | | 0.699532 | | 3 7 | 1 1 | 24 | | 0.699532 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1990 % Double Excitation Contribution : 3.8010 % ||T1||/||T2|| : 5.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.255034 | | 5 1 | 1 2 | 7 | | 0.943894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 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= 0.805001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737976 20.081359 2 0.804856 21.901234 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= 0.804856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737976 20.081358 2 0.804856 21.901234 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.806352118002394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5122 % Double Excitation Contribution : 1.4878 % ||T1||/||T2|| : 8.1372 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 | 22 | | -0.701514 | | 3 7 | 1 1 | 24 | | 0.701514 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026645 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039954 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026645 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution : 1.5804 % ||T1||/||T2|| : 7.8915 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 | 22 | | 0.699569 | | 3 7 | 1 1 | 24 | | 0.699569 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026291 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.038937 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026291 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025143 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.737976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737962 20.080979 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.873245250985605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5130 % Double Excitation Contribution : 1.4870 % ||T1||/||T2|| : 8.1395 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 | 22 | | -0.701517 | | 3 7 | 1 1 | 24 | | 0.701517 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026640 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039941 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026640 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024388 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.451770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6674714019 18.1628207674 2 0.7093385802 19.3020846419 3 1.4527389920 39.5310388669 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.943736266712847 @@ 5 2 -194.901869088414003 @@ 5 3 -194.158468676697396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.0982 % / 0.2692 % ||T1||/||T2|| : 16.4678 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 | 22 | | 0.702841 | | 3 7 | 1 1 | 24 | | 0.702841 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5888 % Double Excitation Contribution (+/-): 0.0921 % / 0.3191 % ||T1||/||T2|| : 15.5621 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 | 22 | | 0.704952 | | 3 7 | 1 1 | 24 | | -0.704952 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8746 % Double Excitation Contribution (+/-): 0.2275 % / 19.8979 % ||T1||/||T2|| : 1.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.385344 | | 5 1 | 1 2 | 7 | | 0.795477 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.178745 Printed all double excitations greater than 0.089723 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= 1.452739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667472 18.162839 2 0.709339 19.302100 3 1.452733 39.530889 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.158474186389213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.0982 % / 0.2692 % ||T1||/||T2|| : 16.4678 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 | 22 | | 0.702841 | | 3 7 | 1 1 | 24 | | 0.702841 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5888 % Double Excitation Contribution (+/-): 0.0921 % / 0.3191 % ||T1||/||T2|| : 15.5621 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 | 22 | | 0.704952 | | 3 7 | 1 1 | 24 | | -0.704952 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8746 % Double Excitation Contribution (+/-): 0.2275 % / 19.8979 % ||T1||/||T2|| : 1.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.385344 | | 5 1 | 1 2 | 7 | | 0.795477 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.178745 Printed all double excitations greater than 0.089723 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= 0.709339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667149 18.154060 2 0.709098 19.295547 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= 0.709098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667149 18.154057 2 0.709098 19.295544 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.902109438967216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6354 % Double Excitation Contribution (+/-): 0.0974 % / 0.2672 % ||T1||/||T2|| : 16.5307 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 | 22 | | 0.702851 | | 3 7 | 1 1 | 24 | | 0.702851 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5918 % Double Excitation Contribution (+/-): 0.0915 % / 0.3167 % ||T1||/||T2|| : 15.6193 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 | 22 | | 0.704963 | | 3 7 | 1 1 | 24 | | -0.704963 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013461 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015501 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013461 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012779 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667129 18.153513 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.944078320400905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6354 % Double Excitation Contribution (+/-): 0.0974 % / 0.2672 % ||T1||/||T2|| : 16.5307 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 | 22 | | 0.702851 | | 3 7 | 1 1 | 24 | | 0.702851 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012077 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.509869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7827429500 21.2995191489 2 1.1426229185 31.0923512414 3 1.3609469567 37.0332505284 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.828464718697518 @@ 6 2 -194.468584750192036 @@ 6 3 -194.250260711945032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5398 % Double Excitation Contribution : 2.4602 % ||T1||/||T2|| : 6.2966 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 | 14 | | 0.984386 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046672 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035938 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.035158 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035832 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070923 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0978 % Double Excitation Contribution : 1.9022 % ||T1||/||T2|| : 7.1814 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 | 15 | | 0.986103 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.027844 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3116 % Double Excitation Contribution : 99.6884 % ||T1||/||T2|| : 0.0559 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 | 14 | | 0.029191 | | 2 5 | 1 1 | 12 | | 0.035412 | | 5 2 | 1 1 | 5 | | -0.031153 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.692686 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.680085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.011164 Printed all double excitations greater than 0.199688 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= 1.360947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782601 21.295654 2 1.142611 31.092018 3 1.366161 37.175124 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= 1.366161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782606 21.295803 2 1.142612 31.092049 3 1.365991 37.170518 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= 1.365991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782606 21.295798 2 1.142612 31.092048 3 1.365997 37.170668 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.245210723091390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5526 % Double Excitation Contribution : 2.4474 % ||T1||/||T2|| : 6.3135 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 | 14 | | 0.984450 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046262 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035850 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034801 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035738 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070803 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1053 % Double Excitation Contribution : 1.8947 % ||T1||/||T2|| : 7.1958 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 | 15 | | 0.986138 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution : 99.6795 % ||T1||/||T2|| : 0.0567 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 | 14 | | 0.029178 | | 2 5 | 1 1 | 12 | | 0.036168 | | 5 2 | 1 1 | 5 | | -0.031712 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.694526 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.677751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.011322 Printed all double excitations greater than 0.199679 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= 1.142612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782414 21.290559 2 1.142594 31.091569 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.468613505585381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5701 % Double Excitation Contribution : 2.4299 % ||T1||/||T2|| : 6.3367 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 | 14 | | 0.984537 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045712 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035733 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034334 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035613 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070626 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1153 % Double Excitation Contribution : 1.8847 % ||T1||/||T2|| : 7.2151 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 | 15 | | 0.986183 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027457 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782148 21.283317 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782147 21.283311 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.829060347447410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5943 % Double Excitation Contribution : 2.4057 % ||T1||/||T2|| : 6.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.984659 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.044956 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035561 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.033690 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035431 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070378 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031020 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.483255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7718261635 21.0024582779 2 1.0927295780 29.7346843847 3 1.3357790807 36.3483977838 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.839381505167353 @@ 6 2 -194.518478090648983 @@ 6 3 -194.275428587980741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3625 % Double Excitation Contribution (+/-): 0.1361 % / 0.5014 % ||T1||/||T2|| : 12.4848 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 | 14 | | 0.994675 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019305 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020003 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029245 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018775 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4044 % Double Excitation Contribution (+/-): 0.1652 % / 0.4304 % ||T1||/||T2|| : 12.9194 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 | 15 | | 0.987775 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019824 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution (+/-): 12.5042 % / 87.0867 % ||T1||/||T2|| : 0.0641 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 | 14 | | 0.019111 | | 2 5 | 1 1 | 12 | | 0.050572 | | 5 2 | 1 1 | 5 | | 0.032400 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.499756 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349844 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.751631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.012793 Printed all double excitations greater than 0.199590 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= 1.335779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771670 20.998196 2 1.092715 29.734281 3 1.340795 36.484900 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= 1.340795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771677 20.998396 2 1.092717 29.734338 3 1.340632 36.480444 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= 1.340632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771677 20.998389 2 1.092717 29.734336 3 1.340637 36.480590 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.270570615702894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1353 % / 0.4989 % ||T1||/||T2|| : 12.5170 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 | 14 | | 0.994691 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019115 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019945 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029185 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018724 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.1640 % / 0.4284 % ||T1||/||T2|| : 12.9547 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 | 15 | | 0.987783 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019794 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4226 % Double Excitation Contribution (+/-): 12.5757 % / 87.0018 % ||T1||/||T2|| : 0.0651 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 | 14 | | 0.018469 | | 2 5 | 1 1 | 12 | | 0.051757 | | 5 2 | 1 1 | 5 | | 0.032911 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.502328 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.350791 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.750036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.013001 Printed all double excitations greater than 0.199577 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= 1.092717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771438 20.991906 2 1.092692 29.733657 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.518515853867854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.1343 % / 0.4951 % ||T1||/||T2|| : 12.5651 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 | 14 | | 0.994714 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018863 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019854 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029091 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018639 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4123 % Double Excitation Contribution (+/-): 0.1623 % / 0.4254 % ||T1||/||T2|| : 13.0063 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 | 15 | | 0.987802 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019746 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015332 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771175 20.984742 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771175 20.984734 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 -194.840032858384546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3761 % Double Excitation Contribution (+/-): 0.1331 % / 0.4908 % ||T1||/||T2|| : 12.6206 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 | 14 | | 0.994742 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018534 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019757 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028985 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018549 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015798 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.509869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7827429500 21.2995191489 2 1.1426229185 31.0923512414 3 1.3609469567 37.0332505284 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.828464718697489 @@ 7 2 -194.468584750192036 @@ 7 3 -194.250260711945060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5398 % Double Excitation Contribution : 2.4602 % ||T1||/||T2|| : 6.2966 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 | 15 | | 0.984386 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035938 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046672 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.035158 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035832 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051232 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0978 % Double Excitation Contribution : 1.9022 % ||T1||/||T2|| : 7.1814 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 | 16 | | 0.986103 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.027844 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3116 % Double Excitation Contribution : 99.6884 % ||T1||/||T2|| : 0.0559 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 | 15 | | 0.029191 | | 3 5 | 1 1 | 12 | | 0.035412 | | 5 3 | 1 1 | 6 | | -0.031153 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.692686 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.680085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.011164 Printed all double excitations greater than 0.199688 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= 1.360947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782601 21.295654 2 1.142611 31.092018 3 1.366161 37.175124 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= 1.366161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782606 21.295803 2 1.142612 31.092049 3 1.365991 37.170518 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= 1.365991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782606 21.295798 2 1.142612 31.092048 3 1.365997 37.170668 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.245210723091390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5526 % Double Excitation Contribution : 2.4474 % ||T1||/||T2|| : 6.3135 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 | 15 | | 0.984450 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035850 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046262 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034801 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035738 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051110 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1053 % Double Excitation Contribution : 1.8947 % ||T1||/||T2|| : 7.1958 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 | 16 | | 0.986138 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution : 99.6795 % ||T1||/||T2|| : 0.0567 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 | 15 | | 0.029178 | | 3 5 | 1 1 | 12 | | 0.036168 | | 5 3 | 1 1 | 6 | | -0.031712 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.694526 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.677751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.011322 Printed all double excitations greater than 0.199679 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= 1.142612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782414 21.290559 2 1.142594 31.091569 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.468613505585381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5701 % Double Excitation Contribution : 2.4299 % ||T1||/||T2|| : 6.3367 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 | 15 | | 0.984537 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035733 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045712 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034334 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035613 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050942 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1153 % Double Excitation Contribution : 1.8847 % ||T1||/||T2|| : 7.2151 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 | 16 | | 0.986183 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027457 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782148 21.283317 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782147 21.283311 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.829060347447410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5943 % Double Excitation Contribution : 2.4057 % ||T1||/||T2|| : 6.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.984659 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035561 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.044956 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.033690 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035431 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050703 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031020 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.483255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7718261635 21.0024582779 2 1.0927295780 29.7346843847 3 1.3357790807 36.3483977838 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.839381505167353 @@ 7 2 -194.518478090648983 @@ 7 3 -194.275428587980741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3625 % Double Excitation Contribution (+/-): 0.1361 % / 0.5014 % ||T1||/||T2|| : 12.4848 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 | 15 | | 0.994675 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019305 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018775 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020003 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026393 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4044 % Double Excitation Contribution (+/-): 0.1652 % / 0.4304 % ||T1||/||T2|| : 12.9194 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 | 16 | | 0.987775 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016735 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution (+/-): 12.5042 % / 87.0867 % ||T1||/||T2|| : 0.0641 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 | 15 | | 0.019111 | | 3 5 | 1 1 | 12 | | 0.050572 | | 5 3 | 1 1 | 6 | | 0.032400 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.499756 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349844 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.751631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.012793 Printed all double excitations greater than 0.199590 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= 1.335779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771670 20.998196 2 1.092715 29.734281 3 1.340795 36.484900 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= 1.340795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771677 20.998396 2 1.092717 29.734338 3 1.340632 36.480444 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= 1.340632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771677 20.998389 2 1.092717 29.734336 3 1.340637 36.480590 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.270570615702894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1353 % / 0.4989 % ||T1||/||T2|| : 12.5170 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 | 15 | | 0.994691 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019115 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018724 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019945 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026337 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.1640 % / 0.4284 % ||T1||/||T2|| : 12.9547 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 | 16 | | 0.987783 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016440 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4226 % Double Excitation Contribution (+/-): 12.5757 % / 87.0018 % ||T1||/||T2|| : 0.0651 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 | 15 | | 0.018469 | | 3 5 | 1 1 | 12 | | 0.051757 | | 5 3 | 1 1 | 6 | | 0.032911 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.502328 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.350791 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.750036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.013001 Printed all double excitations greater than 0.199577 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= 1.092717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771438 20.991906 2 1.092692 29.733657 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.518515853867854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.1343 % / 0.4951 % ||T1||/||T2|| : 12.5651 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 | 15 | | 0.994714 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018863 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018639 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019854 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026246 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4123 % Double Excitation Contribution (+/-): 0.1623 % / 0.4254 % ||T1||/||T2|| : 13.0063 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 | 16 | | 0.987802 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016027 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015332 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771175 20.984742 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771175 20.984734 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 -194.840032858384546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3761 % Double Excitation Contribution (+/-): 0.1331 % / 0.4908 % ||T1||/||T2|| : 12.6206 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 | 15 | | 0.994742 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018534 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018549 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019757 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026150 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015798 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.607165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7382029753 20.0875247847 2 0.7408109796 20.1584921929 3 1.4086217774 38.3305483912 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.873004693396439 @@ 8 2 -194.870396689051972 @@ 8 3 -194.202585891260242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4992 % Double Excitation Contribution : 1.5008 % ||T1||/||T2|| : 8.1014 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 | 10 | | 0.701467 | | 3 6 | 1 1 | 8 | | 0.701467 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035433 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027677 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027677 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution : 1.4522 % ||T1||/||T2|| : 8.2378 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 | 10 | | -0.701566 | | 3 6 | 1 1 | 8 | | 0.701566 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035380 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025776 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025776 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0078 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 | 10 | | -0.005454 | | 3 6 | 1 1 | 8 | | 0.005454 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704239 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.408622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738136 20.085699 2 0.740747 20.156739 3 1.418493 38.599147 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.418493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738140 20.085798 2 0.740750 20.156839 3 1.418029 38.586537 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.418029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738139 20.085793 2 0.740750 20.156834 3 1.418051 38.587130 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.193156702957850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5029 % Double Excitation Contribution : 1.4971 % ||T1||/||T2|| : 8.1114 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 | 10 | | 0.701480 | | 3 6 | 1 1 | 8 | | 0.701480 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035368 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027616 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027616 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5507 % Double Excitation Contribution : 1.4493 % ||T1||/||T2|| : 8.2460 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 | 10 | | -0.701577 | | 3 6 | 1 1 | 8 | | 0.701577 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035333 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025729 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025729 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0077 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 | 10 | | -0.005433 | | 3 6 | 1 1 | 8 | | 0.005433 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704169 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.740750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737961 20.080946 2 0.740570 20.151931 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= 0.740570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737961 20.080945 2 0.740570 20.151930 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.870637858288433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5131 % Double Excitation Contribution : 1.4869 % ||T1||/||T2|| : 8.1396 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 | 10 | | 0.701517 | | 3 6 | 1 1 | 8 | | 0.701517 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5599 % Double Excitation Contribution : 1.4401 % ||T1||/||T2|| : 8.2728 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 | 10 | | -0.701610 | | 3 6 | 1 1 | 8 | | 0.701610 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035145 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025569 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025569 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.024001 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.737961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.737960 20.080926 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.873247183022016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5131 % Double Excitation Contribution : 1.4869 % ||T1||/||T2|| : 8.1396 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 | 10 | | 0.701517 | | 3 6 | 1 1 | 8 | | 0.701517 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024388 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.575743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7093900422 19.3034849926 2 0.7433138095 20.2265976586 3 1.3858908035 37.7120071275 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.901817626468528 @@ 8 2 -194.867893859165434 @@ 8 3 -194.225316865137842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5882 % Double Excitation Contribution (+/-): 0.0923 % / 0.3195 % ||T1||/||T2|| : 15.5509 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 | 10 | | 0.704950 | | 3 6 | 1 1 | 8 | | 0.704950 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015941 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013225 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013225 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5519 % Double Excitation Contribution (+/-): 0.1006 % / 0.3475 % ||T1||/||T2|| : 14.9044 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 | 10 | | -0.705135 | | 3 6 | 1 1 | 8 | | 0.705135 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016025 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014116 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014116 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 98.9786 % / 1.0199 % ||T1||/||T2|| : 0.0038 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 | 10 | | -0.002628 | | 3 6 | 1 1 | 8 | | 0.002628 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.000760 Printed all double excitations greater than 0.199999 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.385891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709314 19.301409 2 0.743243 20.224674 3 1.394774 37.953740 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.394774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709319 19.301543 2 0.743248 20.224807 3 1.394380 37.943016 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.394380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709318 19.301537 2 0.743248 20.224801 3 1.394398 37.943493 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.216809925814601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5890 % Double Excitation Contribution (+/-): 0.0921 % / 0.3189 % ||T1||/||T2|| : 15.5669 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 | 10 | | 0.704953 | | 3 6 | 1 1 | 8 | | 0.704953 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015922 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013206 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013206 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5529 % Double Excitation Contribution (+/-): 0.1004 % / 0.3467 % ||T1||/||T2|| : 14.9216 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 | 10 | | -0.705139 | | 3 6 | 1 1 | 8 | | 0.705139 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016002 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014092 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014092 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 98.9549 % / 1.0437 % ||T1||/||T2|| : 0.0038 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 | 10 | | -0.002619 | | 3 6 | 1 1 | 8 | | 0.002619 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.000758 Printed all double excitations greater than 0.199999 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= 0.743248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709107 19.295784 2 0.743050 20.219422 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= 0.743050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709107 19.295781 2 0.743050 20.219420 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.868157640786137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.0915 % / 0.3168 % ||T1||/||T2|| : 15.6170 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 | 10 | | 0.704963 | | 3 6 | 1 1 | 8 | | 0.704963 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5561 % Double Excitation Contribution (+/-): 0.0997 % / 0.3441 % ||T1||/||T2|| : 14.9765 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 | 10 | | -0.705150 | | 3 6 | 1 1 | 8 | | 0.705150 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015913 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014001 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014001 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.013325 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.709107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709093 19.295407 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.902114501581906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.0915 % / 0.3168 % ||T1||/||T2|| : 15.6170 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 | 10 | | 0.704963 | | 3 6 | 1 1 | 8 | | 0.704963 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.2803640429 Total MP2 energy: -195.6011673259 Total CC2 energy: -195.6021541857 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2459474 | 33.90395 | 273453.848 | 99.19 | | ^1Ag | 2 | 1.4186563 | 38.60360 | 311359.067 | 98.55 | | ^1Ag | 3 | 1.6175032 | 44.01450 | 355000.917 | 97.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1328876 | 30.82744 | 248640.092 | 99.77 | | ^3Ag | 2 | 1.1928153 | 32.45816 | 261792.693 | 99.71 | | ^3Ag | 3 | 1.4932386 | 40.63309 | 327727.984 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6253014 | 17.01532 | 137237.791 | 98.02 | | ^1B3u | 2 | 1.6620237 | 45.22597 | 364772.042 | 98.22 | | ^1B3u | 3 | 2.0382217 | 55.46283 | 447337.960 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5934023 | 16.14730 | 130236.753 | 99.35 | | ^3B3u | 2 | 1.6234628 | 44.17667 | 356308.893 | 99.47 | | ^3B3u | 3 | 2.0138547 | 54.79978 | 441990.024 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6253016 | 17.01532 | 137237.845 | 98.02 | | ^1B2u | 2 | 1.6620236 | 45.22596 | 364772.015 | 98.22 | | ^1B2u | 3 | 2.0382221 | 55.46284 | 447338.042 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5934024 | 16.14730 | 130236.764 | 99.35 | | ^3B2u | 2 | 1.6234631 | 44.17668 | 356308.962 | 99.47 | | ^3B2u | 3 | 2.0138568 | 54.79983 | 441990.482 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2321883 | 33.52955 | 270434.064 | 99.11 | | ^1B1g | 2 | 1.2459474 | 33.90395 | 273453.833 | 99.06 | | ^1B1g | 3 | 1.9739286 | 53.71333 | 433227.255 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1928152 | 32.45815 | 261792.665 | 99.71 | | ^3B1g | 2 | 1.2328903 | 33.54865 | 270588.133 | 99.67 | | ^3B1g | 3 | 1.9498807 | 53.05895 | 427949.343 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7397221 | 20.12886 | 162350.226 | 98.93 | | ^1B1u | 2 | 0.8085159 | 22.00084 | 177448.733 | 98.84 | | ^1B1u | 3 | 1.5197110 | 41.35344 | 333538.018 | 97.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6686665 | 18.19534 | 146755.340 | 99.69 | | ^3B1u | 2 | 0.7102431 | 19.32670 | 155880.351 | 99.66 | | ^3B1u | 3 | 1.4527302 | 39.53080 | 318837.425 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 | | ^1B2g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 | | ^1B2g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 | | ^3B2g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 | | ^3B2g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 | | ^1B3g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 | | ^1B3g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 | | ^3B3g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 | | ^3B3g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7397226 | 20.12888 | 162350.340 | 98.93 | | ^1Au | 2 | 0.7425525 | 20.20588 | 162971.445 | 98.94 | | ^1Au | 3 | 2.3215611 | 63.17289 | 509523.752 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7102431 | 19.32670 | 155880.351 | 99.66 | | ^3Au | 2 | 0.7445721 | 20.26084 | 163414.696 | 99.64 | | ^3Au | 3 | 2.3215262 | 63.17194 | 509516.095 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3562067667 2 ^1Ag -194.1834978802 3 ^1Ag -193.9846509780 1 ^3Ag -194.4692665591 2 ^3Ag -194.4093389003 3 ^3Ag -194.1089156051 1 ^1B3u -194.9768527947 2 ^1B3u -193.9401304570 3 ^1B3u -193.5639324482 1 ^3B3u -195.0087518698 2 ^3B3u -193.9786913999 3 ^3B3u -193.5882994389 1 ^1B2u -194.9768525502 2 ^1B2u -193.9401305812 3 ^1B2u -193.5639320766 1 ^3B2u -195.0087518233 2 ^3B2u -193.9786910856 3 ^3B2u -193.5882973513 1 ^1B1g -194.3699659139 2 ^1B1g -194.3562068332 3 ^1B1g -193.6282255533 1 ^3B1g -194.4093390268 2 ^3B1g -194.3692639252 3 ^3B1g -193.6522734907 1 ^1B1u -194.8624321203 2 ^1B1u -194.7936382623 3 ^1B1u -194.0824431427 1 ^3B1u -194.9334876490 2 ^3B1u -194.8919110397 3 ^3B1u -194.1494239733 1 ^1B2g -194.8188264617 2 ^1B2g -194.4580517136 3 ^1B2g -193.9089187239 1 ^3B2g -194.8312484445 2 ^3B2g -194.5078310046 3 ^3B2g -193.9291217019 1 ^1B3g -194.8188264617 2 ^1B3g -194.4580517136 3 ^1B3g -193.9089187239 1 ^3B3g -194.8312484445 2 ^3B3g -194.5078310046 3 ^3B3g -193.9291217019 1 ^1Au -194.8624315997 2 ^1Au -194.8596016393 3 ^1Au -193.2805931286 1 ^3Au -194.8919110397 2 ^3Au -194.8575820407 3 ^3Au -193.2806280184 Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6021541857 Total CCSD energy: -195.6079524717 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2428925 | 33.82082 | 272783.367 | 98.89 | | ^1Ag | 2 | 1.4142182 | 38.48283 | 310385.014 | 97.54 | | ^1Ag | 3 | 1.5396323 | 41.89553 | 337910.238 | 1.06 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1297146 | 30.74110 | 247943.692 | 99.74 | | ^3Ag | 2 | 1.1901258 | 32.38497 | 261202.425 | 99.65 | | ^3Ag | 3 | 1.4876045 | 40.47978 | 326491.444 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 | | ^1B3u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 | | ^1B3u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 | | ^3B3u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 | | ^3B3u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 | | ^1B2u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 | | ^1B2u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 | | ^3B2u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 | | ^3B2u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2294756 | 33.45573 | 269838.711 | 98.80 | | ^1B1g | 2 | 1.2428922 | 33.82082 | 272783.301 | 98.64 | | ^1B1g | 3 | 1.5543999 | 42.29737 | 341151.332 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1901273 | 32.38501 | 261202.755 | 99.65 | | ^3B1g | 2 | 1.2291509 | 33.44690 | 269767.436 | 99.58 | | ^3B1g | 3 | 1.5652490 | 42.59259 | 343532.435 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7371449 | 20.05873 | 161784.609 | 98.58 | | ^1B1u | 2 | 0.8048461 | 21.90098 | 176643.308 | 98.50 | | ^1B1u | 3 | 1.5210937 | 41.39107 | 333841.484 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6657158 | 18.11505 | 146107.736 | 99.65 | | ^3B1u | 2 | 0.7080403 | 19.26676 | 155396.875 | 99.61 | | ^3B1u | 3 | 1.4517696 | 39.50466 | 318626.590 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 | | ^1B2g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 | | ^1B2g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 | | ^3B2g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 | | ^3B2g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 | | ^1B3g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 | | ^1B3g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 | | ^3B3g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 | | ^3B3g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7371450 | 20.05874 | 161784.624 | 98.58 | | ^1Au | 2 | 0.7397110 | 20.12856 | 162347.795 | 98.62 | | ^1Au | 3 | 1.6071650 | 43.73319 | 352731.953 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7080403 | 19.26676 | 155396.875 | 99.61 | | ^3Au | 2 | 0.7420299 | 20.19166 | 162856.742 | 99.58 | | ^3Au | 3 | 1.5757426 | 42.87814 | 345835.524 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3650599881 2 ^1Ag -194.1937342786 3 ^1Ag -194.0683201278 1 ^3Ag -194.4782378762 2 ^3Ag -194.4178266449 3 ^3Ag -194.1203479816 1 ^1B3u -194.9810077572 2 ^1B3u -193.9541579259 3 ^1B3u -193.9480475409 1 ^3B3u -195.0129130632 2 ^3B3u -193.9914833839 3 ^3B3u -193.9781230576 1 ^1B2u -194.9810077573 2 ^1B2u -193.9541579259 3 ^1B2u -193.9480475409 1 ^3B2u -195.0129130633 2 ^3B2u -193.9914833841 3 ^3B2u -193.9781230574 1 ^1B1g -194.3784768303 2 ^1B1g -194.3650602915 3 ^1B1g -194.0535526152 1 ^3B1g -194.4178251418 2 ^3B1g -194.3788015813 3 ^3B1g -194.0427035145 1 ^1B1u -194.8708075484 2 ^1B1u -194.8031063339 3 ^1B1u -194.0868587346 1 ^3B1u -194.9422366368 2 ^3B1u -194.8999122071 3 ^3B1u -194.1561828954 1 ^1B2g -194.8283291254 2 ^1B2g -194.4661307969 3 ^1B2g -194.0980839159 1 ^3B2g -194.8397159542 2 ^3B2g -194.5161002408 3 ^3B2g -194.1246976870 1 ^1B3g -194.8283291254 2 ^1B3g -194.4661307969 3 ^1B3g -194.0980839159 1 ^3B3g -194.8397159542 2 ^3B3g -194.5161002408 3 ^3B3g -194.1246976870 1 ^1Au -194.8708074806 2 ^1Au -194.8682414833 3 ^1Au -194.0007874250 1 ^3Au -194.8999122071 2 ^3Au -194.8659225480 3 ^3Au -194.0322098673 Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6079524717 Total CC3 energy: -195.6112076687 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2419996 | 33.79653 | 272587.409 | 98.81 | | ^1Ag | 2 | 1.3628318 | 37.08454 | 299106.994 | 0.00 | | ^1Ag | 3 | 1.3880459 | 37.77065 | 304640.851 | 43.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1300386 | 30.74991 | 248014.793 | 99.73 | | ^3Ag | 2 | 1.1896400 | 32.37175 | 261095.791 | 99.63 | | ^3Ag | 3 | 1.4554904 | 39.60591 | 319443.211 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 | | ^1B3u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 | | ^1B3u | 3 | 1.5843456 | 43.11224 | 347723.670 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 | | ^3B3u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 | | ^3B3u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 | | ^1B2u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 | | ^1B2u | 3 | 1.5843456 | 43.11224 | 347723.669 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 | | ^3B2u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 | | ^3B2u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2288094 | 33.43760 | 269692.478 | 98.73 | | ^1B1g | 2 | 1.2419991 | 33.79651 | 272587.292 | 98.50 | | ^1B1g | 3 | 1.3628320 | 37.08454 | 299107.041 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1896411 | 32.37178 | 261096.037 | 99.63 | | ^3B1g | 2 | 1.2285238 | 33.42983 | 269629.803 | 99.53 | | ^3B1g | 3 | 1.3134666 | 35.74124 | 288272.592 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7379624 | 20.08098 | 161964.028 | 98.51 | | ^1B1u | 2 | 0.8048556 | 21.90123 | 176645.374 | 98.42 | | ^1B1u | 3 | 1.5276551 | 41.56961 | 335281.546 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6671293 | 18.15351 | 146417.966 | 99.64 | | ^3B1u | 2 | 0.7090982 | 19.29554 | 155629.071 | 99.59 | | ^3B1u | 3 | 1.4527335 | 39.53089 | 318838.143 | 79.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 | | ^1B2g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 | | ^1B2g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 | | ^3B2g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 | | ^3B2g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 | | ^1B3g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 | | ^1B3g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 | | ^3B3g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 | | ^3B3g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7379605 | 20.08093 | 161963.604 | 98.51 | | ^1Au | 2 | 0.7405698 | 20.15193 | 162536.285 | 98.56 | | ^1Au | 3 | 1.4180510 | 38.58713 | 311226.210 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7090932 | 19.29541 | 155627.960 | 99.59 | | ^3Au | 2 | 0.7430500 | 20.21942 | 163080.629 | 99.56 | | ^3Au | 3 | 1.3943977 | 37.94349 | 306034.928 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3692080382 2 ^1Ag -194.2483759153 3 ^1Ag -194.2231618072 1 ^3Ag -194.4811691123 2 ^3Ag -194.4215677003 3 ^3Ag -194.1557172913 1 ^1B3u -194.9793477300 2 ^1B3u -194.0814927522 3 ^1B3u -194.0268620389 1 ^3B3u -195.0109202682 2 ^3B3u -194.1069325532 3 ^3B3u -194.0907695256 1 ^1B2u -194.9793477300 2 ^1B2u -194.0814927539 3 ^1B2u -194.0268620419 1 ^3B2u -195.0109202682 2 ^3B2u -194.1069325534 3 ^3B2u -194.0907695246 1 ^1B1g -194.3823983135 2 ^1B1g -194.3692085672 3 ^1B1g -194.2483757002 1 ^3B1g -194.4215665807 2 ^3B1g -194.3826838790 3 ^3B1g -194.2977410832 1 ^1B1u -194.8732452510 2 ^1B1u -194.8063521180 3 ^1B1u -194.0835525279 1 ^3B1u -194.9440783204 2 ^3B1u -194.9021094390 3 ^3B1u -194.1584741864 1 ^1B2g -194.8290603474 2 ^1B2g -194.4686135056 3 ^1B2g -194.2452107231 1 ^3B2g -194.8400328584 2 ^3B2g -194.5185158539 3 ^3B2g -194.2705706157 1 ^1B3g -194.8290603474 2 ^1B3g -194.4686135056 3 ^1B3g -194.2452107231 1 ^3B3g -194.8400328584 2 ^3B3g -194.5185158539 3 ^3B3g -194.2705706157 1 ^1Au -194.8732471830 2 ^1Au -194.8706378583 3 ^1Au -194.1931567030 1 ^3Au -194.9021145016 2 ^3Au -194.8681576408 3 ^3Au -194.2168099258 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1621.444 298.192 Date and time (Linux) : Wed Oct 9 10:01:24 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 2 seconds Total wall time used in DALTON: 4 minutes 58 seconds Date and time (Linux) : Wed Oct 9 10:01:24 2019 Host name : nazare073.cluster