************************************************************************ *************** 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 09:13:01 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 7 : 0.00000000 0.00000000 1.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.645670 0.000000 1.000000 0.000000 IC 17.645670 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28640.40 MHz ( 0.955341 cm-1) @ Nuclear repulsion energy : 16.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N 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: 0.05 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.670204 -1.181936 -0.539785 Huckel EHT eigenvalues for symmetry : 2 -0.579397 Huckel EHT eigenvalues for symmetry : 3 -0.579397 Huckel EHT eigenvalues for symmetry : 5 -15.671289 -0.868177 -0.346210 Huckel EHT eigenvalues for symmetry : 6 -0.438003 Huckel EHT eigenvalues for symmetry : 7 -0.438003 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:13:01 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.506082324 1.44D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013930 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.603854998 1.81D-01 -9.78D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012261 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.606845231 5.50D-02 -2.99D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013053 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.607169717 1.05D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012555 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.607181466 2.00D-03 -1.17D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012622 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.607181943 2.66D-04 -4.77D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012604 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.607181951 2.62D-05 -7.81D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012605 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.607181951 1.75D-06 -7.48D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012604 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.607181951 2.05D-07 -2.84D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.607181951329 2.05D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.79681396 -1.19743025 -0.55554417 0.84361365 1.00996885 1.91419948 2.03767705 3.67178699 2 B3u -0.46401306 0.91295753 1.72262526 3 B2u -0.46401306 0.91295753 1.72262526 4 B1g 1.91419948 5 B1u -15.79618781 -0.90480135 0.23693552 0.85349455 1.29087197 2.07126619 3.01361492 4.04185965 6 B2g -0.00973828 0.99797070 2.45084444 7 B3g -0.00973828 0.99797070 2.45084444 8 Au 2.07126619 E(LUMO) : -0.00973828 au (symmetry 6) - E(HOMO) : -0.46401306 au (symmetry 2) ------------------------------------------ gap : 0.45427479 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.607181951329 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.940515284662 @ Final gradient norm: 0.000000204612 Date and time (Linux) : Wed Oct 9 09:13:01 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 0.0030 0.0017 -0.3948 0.1222 0.0000 0.1261 2 N :s 0.0001 0.6769 0.2024 -1.6985 0.4543 0.0000 0.6503 3 N :s 0.0015 -0.0840 0.0916 2.2054 -0.4339 -0.0000 -0.5257 4 N :pz -0.0014 -0.1431 0.6607 -0.2717 -0.9352 -0.0000 -0.5144 5 N :pz 0.0010 0.0266 -0.0331 0.3487 1.1522 0.0000 0.4832 6 N :dxx -0.0005 -0.0036 0.0026 -0.1026 -0.0097 -0.3492 0.1789 7 N :dyy -0.0005 -0.0036 0.0026 -0.1026 -0.0097 0.3492 0.1789 8 N :dzz -0.0005 0.0133 -0.0223 -0.1468 0.1524 0.0000 -0.3520 Orbital 8 1 N :s 0.1905 2 N :s 2.0856 3 N :s -0.2379 4 N :pz 0.0290 5 N :pz -0.0620 6 N :dxx -0.5715 7 N :dyy -0.5715 8 N :dzz -0.4565 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6039 -1.0632 0.0395 2 N :px 0.0541 1.1221 0.0550 3 N :dxz -0.0292 0.0169 0.6599 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6039 -1.0632 0.0395 2 N :py 0.0541 1.1221 0.0550 3 N :dyz -0.0292 0.0169 0.6599 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6983 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0111 -0.0013 -0.1123 0.5795 -0.0000 0.2889 2 N :s -0.0001 0.7547 -0.3539 -0.5422 2.2442 0.0000 0.8351 3 N :s 0.0000 -0.0113 -0.4115 0.2213 -4.2651 0.0000 -2.4801 4 N :pz -0.0011 0.1762 0.6781 -0.9399 -0.3522 0.0000 0.1218 5 N :pz 0.0015 -0.0275 0.4847 1.5156 1.6890 -0.0000 1.2170 6 N :dxx -0.0004 -0.0003 -0.0045 -0.0281 0.1081 -0.3581 0.3571 7 N :dyy -0.0004 -0.0003 -0.0045 -0.0281 0.1081 0.3581 0.3571 8 N :dzz -0.0003 -0.0054 0.0126 -0.0819 0.1321 -0.0000 -0.5050 Orbital 8 1 N :s 0.1243 2 N :s 1.8953 3 N :s 0.7075 4 N :pz 0.1437 5 N :pz -0.4606 6 N :dxx -0.5746 7 N :dyy -0.5746 8 N :dzz -0.6463 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6638 -1.0436 0.0951 2 N :px 0.1483 1.4213 -0.2965 3 N :dxz 0.0096 0.0279 0.7886 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6638 -1.0436 0.0951 2 N :py 0.1483 1.4213 -0.2965 3 N :dyz 0.0096 0.0279 0.7886 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7162 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 09:13:01 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7968 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7962 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 : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1393325986344252 Iter. 1: Coupled cluster CC2 energy : -109.1370249768920786 Iter. 2: Coupled cluster CC2 energy : -109.1681427435420488 Iter. 3: Coupled cluster CC2 energy : -109.1770283594574948 Iter. 4: Coupled cluster CC2 energy : -109.1773272006549576 Iter. 5: Coupled cluster CC2 energy : -109.1774282376567555 Iter. 6: Coupled cluster CC2 energy : -109.1774200131809209 Iter. 7: Coupled cluster CC2 energy : -109.1774212390335634 Iter. 8: Coupled cluster CC2 energy : -109.1774221375695646 Iter. 9: Coupled cluster CC2 energy : -109.1774219281010403 Iter. 10: Coupled cluster CC2 energy : -109.1774219796271836 Iter. 11: Coupled cluster CC2 energy : -109.1774219564027533 Iter. 12: Coupled cluster CC2 energy : -109.1774219550326990 CC2 energy converged to within 0.10D-07 is -109.177421955033 Final 2-norm of the CC vector function: 2.73038929D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total MP2 energy: -109.1393325986 Total CC2 energy: -109.1774219550 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.531 Start vector guessed from diagonal ... selected element no.962 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6464185595 17.5899437823 2 0.7968651046 21.6838025237 3 0.8326053125 22.6563430538 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.531003395558599 @@ 1 2 -108.380556850470740 @@ 1 3 -108.344816642529679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5903 % Double Excitation Contribution : 15.4097 % ||T1||/||T2|| : 2.3429 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 | | -0.911520 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.080419 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.115967 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.116246 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.190966 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.116250 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.190976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.183946 Printed all double excitations greater than 0.078510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5016 % Double Excitation Contribution : 66.4984 % ||T1||/||T2|| : 0.7098 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 | | 0.386390 | | 3 3 | 1 1 | 13 | | 0.386371 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.354866 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.612414 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.354850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.115761 Printed all double excitations greater than 0.163093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4744 % Double Excitation Contribution : 64.5256 % ||T1||/||T2|| : 0.7415 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 | | 0.417546 | | 3 3 | 1 1 | 13 | | -0.417532 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.549995 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.549977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.119121 Printed all double excitations greater than 0.160656 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5885995742 16.0166091605 2 0.8372489228 22.7827021168 3 0.8409481635 22.8833635768 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.588822380791385 @@ 1 2 -108.340173032264602 @@ 1 3 -108.336473791562639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5173 % Double Excitation Contribution (+/-): 1.4727 % / 3.0100 % ||T1||/||T2|| : 4.6161 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 | | 0.967713 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.058614 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.068135 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.086650 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.058614 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.068135 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.086650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6230 % Double Excitation Contribution (+/-): 36.3911 % / 0.9860 % ||T1||/||T2|| : 1.2944 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 | | -0.539790 | | 3 3 | 1 1 | 13 | | -0.539790 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.594682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.158269 Printed all double excitations greater than 0.122274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4784 % Double Excitation Contribution (+/-): 0.6358 % / 44.8859 % ||T1||/||T2|| : 1.0940 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 | | -0.517873 | | 3 3 | 1 1 | 13 | | 0.517873 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.658094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.147619 Printed all double excitations greater than 0.134939 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4705273631 12.8037008584 2 0.9239206935 25.1411609710 3 0.9988250996 27.1794135440 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.706894591939971 @@ 2 2 -108.253501261508532 @@ 2 3 -108.178596855423962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4899 % Double Excitation Contribution : 20.5101 % ||T1||/||T2|| : 1.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.880442 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.121271 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.258422 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212880 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.162220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.178314 Printed all double excitations greater than 0.090576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4421 % Double Excitation Contribution : 32.5579 % ||T1||/||T2|| : 1.4393 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 | | -0.757979 | | 6 5 | 1 1 | 11 | | 0.308071 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365942 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.341218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.164246 Printed all double excitations greater than 0.114119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3238 % Double Excitation Contribution : 95.6762 % ||T1||/||T2|| : 0.2126 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 | | 0.201984 | | 1 2 | 2 1 | 6 | | 0.047252 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.393719 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.317444 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.826501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.041587 Printed all double excitations greater than 0.195628 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3990490918 10.8586781543 2 0.8918601658 24.2687496327 3 0.9926405824 27.0111242694 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.778372863281803 @@ 2 2 -108.285561789250551 @@ 2 3 -108.184781372656190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5862 % Double Excitation Contribution (+/-): 1.1116 % / 3.3022 % ||T1||/||T2|| : 4.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.971099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.061552 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059679 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075985 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.074868 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9535 % Double Excitation Contribution (+/-): 4.8794 % / 14.1671 % ||T1||/||T2|| : 2.0616 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 | | 0.850187 | | 6 5 | 1 1 | 11 | | -0.242684 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.284127 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.206720 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.204380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.179948 Printed all double excitations greater than 0.087285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5749 % Double Excitation Contribution (+/-): 1.0513 % / 11.3738 % ||T1||/||T2|| : 2.6549 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 | | 0.928341 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.187446 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084159 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.229118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.187163 Printed all double excitations greater than 0.070498 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4705275743 12.8037066061 2 0.9239208033 25.1411639586 3 0.9988250402 27.1794119286 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.706894380716591 @@ 3 2 -108.253501151717330 @@ 3 3 -108.178596914788969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4899 % Double Excitation Contribution : 20.5101 % ||T1||/||T2|| : 1.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.880442 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.162223 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212880 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.121269 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.258422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.178314 Printed all double excitations greater than 0.090576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4422 % Double Excitation Contribution : 32.5578 % ||T1||/||T2|| : 1.4393 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 | | 0.757980 | | 7 5 | 1 1 | 11 | | -0.308072 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.341218 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.365942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.164246 Printed all double excitations greater than 0.114119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3258 % Double Excitation Contribution : 95.6742 % ||T1||/||T2|| : 0.2126 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 | | -0.202033 | | 1 3 | 2 1 | 7 | | -0.047253 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.317424 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.393638 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.826527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.041597 Printed all double excitations greater than 0.195626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.743 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 0.3990497106 10.8586949927 2 0.8918608710 24.2687688214 3 0.9926401846 27.0111134458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.778372244479542 @@ 3 2 -108.285561084075511 @@ 3 3 -108.184781770416890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5862 % Double Excitation Contribution (+/-): 1.1116 % / 3.3022 % ||T1||/||T2|| : 4.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.971099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059681 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095898 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.061549 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.075985 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.074869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9537 % Double Excitation Contribution (+/-): 4.8770 % / 14.1693 % ||T1||/||T2|| : 2.0616 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 | | 0.850186 | | 7 5 | 1 1 | 11 | | -0.242693 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.204432 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.284124 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.206663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.179949 Printed all double excitations greater than 0.087284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5744 % Double Excitation Contribution (+/-): 1.0466 % / 11.3790 % ||T1||/||T2|| : 2.6548 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 | | -0.928339 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.084543 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.187442 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.229128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.187162 Printed all double excitations greater than 0.070500 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.600 Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.603 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8326044456 22.6563194633 2 0.8398201292 22.8526682039 3 0.9085493023 24.7228841379 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.344817509465258 @@ 4 2 -108.337601825795318 @@ 4 3 -108.268872652759086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0560 % Double Excitation Contribution : 77.9440 % ||T1||/||T2|| : 0.5320 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 | | 0.329229 | | 3 2 | 1 1 | 3 | | 0.329237 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.403847 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.463488 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.463480 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.403839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.093928 Printed all double excitations greater than 0.176572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2160 % Double Excitation Contribution : 78.7840 % ||T1||/||T2|| : 0.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.322901 | | 3 2 | 1 1 | 3 | | -0.322897 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.437681 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.437680 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437687 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.437687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.092122 Printed all double excitations greater than 0.177521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.534338 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.471082 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.463628 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.526890 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8388488231 22.8262376191 2 0.8409478145 22.8833540801 3 0.9085483544 24.7228583445 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.338573131946731 @@ 4 2 -108.336474140563269 @@ 4 3 -108.268873600649215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7028 % Double Excitation Contribution (+/-): 0.6112 % / 47.6860 % ||T1||/||T2|| : 1.0347 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 | | 0.504093 | | 3 2 | 1 1 | 3 | | -0.504147 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.287045 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.386524 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.386488 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.287015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.143809 Printed all double excitations greater than 0.138992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4786 % Double Excitation Contribution (+/-): 0.6359 % / 44.8854 % ||T1||/||T2|| : 1.0940 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 | | 0.517885 | | 3 2 | 1 1 | 3 | | 0.517865 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.302789 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.355290 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.355305 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.302801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.147619 Printed all double excitations greater than 0.134939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0019 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 | | -0.000661 | | 2 3 | 2 1 | 6 | | -0.001174 | | 3 2 | 1 1 | 3 | | 0.000664 | | 3 2 | 2 1 | 4 | | 0.001178 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.564001 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.429662 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.427153 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.561098 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000382 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 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 0.2809094526 7.6439350433 2 0.3652341013 9.9385254558 3 0.5567638003 15.1503136828 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.896512502420109 @@ 5 2 -108.812187853778298 @@ 5 3 -108.620658154781665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3737 % Double Excitation Contribution : 2.6263 % ||T1||/||T2|| : 6.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695365 | | 7 3 | 1 1 | 16 | | -0.695365 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.037572 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045573 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.032473 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.032473 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045573 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.037572 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047534 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3450 % Double Excitation Contribution : 3.6550 % ||T1||/||T2|| : 5.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.650932 | | 6 2 | 1 1 | 13 | | -0.513567 | | 7 3 | 1 1 | 16 | | -0.513567 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.064692 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.066989 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.066989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2842 % Double Excitation Contribution : 6.7158 % ||T1||/||T2|| : 3.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.233214 | | 5 1 | 1 2 | 7 | | 0.811806 | | 6 2 | 1 1 | 13 | | 0.310886 | | 7 3 | 1 1 | 16 | | 0.310886 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.116759 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.114552 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.114552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051830 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 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 0.1532468713 4.1700594937 2 0.2043632835 5.5610078250 3 0.3744101261 10.1882177942 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.024175083742279 @@ 5 2 -108.973058671560651 @@ 5 3 -108.803011828902555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.2052 % / 0.3682 % ||T1||/||T2|| : 13.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696576 | | 7 3 | 1 1 | 16 | | 0.696576 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017292 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015412 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017020 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.015412 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017292 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3984 % Double Excitation Contribution (+/-): 0.1536 % / 0.4481 % ||T1||/||T2|| : 12.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700922 | | 7 3 | 1 1 | 16 | | 0.700922 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.017775 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019102 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019102 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6292 % Double Excitation Contribution (+/-): 0.4591 % / 0.9117 % ||T1||/||T2|| : 8.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.979913 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045025 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045025 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037124 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023416 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436145043 6.6290878751 2 0.4588574002 12.4861450157 3 0.7142260198 19.4350786382 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.933807450750351 @@ 6 2 -108.718564554784663 @@ 6 3 -108.463195935207779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1644 % Double Excitation Contribution : 5.8356 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963458 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129332 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050741 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5563 % Double Excitation Contribution : 2.4437 % ||T1||/||T2|| : 6.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979089 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 | | 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.032271 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043037 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039498 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.036836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2718 % Double Excitation Contribution : 18.7282 % ||T1||/||T2|| : 2.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.867091 | | 6 1 | 1 2 | 4 | | -0.184834 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.300151 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.206613 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.180302 Printed all double excitations greater than 0.086552 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052926948 5.5862983929 2 0.4094003727 11.1403508380 3 0.6925487700 18.8452106648 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.972129260261156 @@ 6 2 -108.768021582305565 @@ 6 3 -108.484873185025307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4136 % Double Excitation Contribution (+/-): 0.5032 % / 1.0832 % ||T1||/||T2|| : 7.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.982395 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041269 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028939 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052728 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3127 % Double Excitation Contribution (+/-): 0.1575 % / 0.5298 % ||T1||/||T2|| : 12.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982467 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017741 | | 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4971 % Double Excitation Contribution (+/-): 0.6177 % / 2.8852 % ||T1||/||T2|| : 5.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.953345 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.054824 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.106250 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.054517 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037432 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436145043 6.6290878751 2 0.4588574002 12.4861450157 3 0.7142260198 19.4350786382 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.933807450750351 @@ 7 2 -108.718564554784649 @@ 7 3 -108.463195935207779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1644 % Double Excitation Contribution : 5.8356 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963458 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107678 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050741 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5563 % Double Excitation Contribution : 2.4437 % ||T1||/||T2|| : 6.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979089 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 | | 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.032271 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.036836 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043037 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2718 % Double Excitation Contribution : 18.7282 % ||T1||/||T2|| : 2.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.867091 | | 7 1 | 1 2 | 4 | | -0.184834 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.206613 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.300151 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.180302 Printed all double excitations greater than 0.086552 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052926948 5.5862983929 2 0.4094003727 11.1403508380 3 0.6925487700 18.8452106648 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.972129260261156 @@ 7 2 -108.768021582305565 @@ 7 3 -108.484873185025307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4136 % Double Excitation Contribution (+/-): 0.5032 % / 1.0832 % ||T1||/||T2|| : 7.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.982395 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041426 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052728 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028939 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3127 % Double Excitation Contribution (+/-): 0.1575 % / 0.5298 % ||T1||/||T2|| : 12.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982467 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018174 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4971 % Double Excitation Contribution (+/-): 0.6177 % / 2.8852 % ||T1||/||T2|| : 5.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.953345 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.054517 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.106250 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.054824 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037432 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2501220340 6.8061667671 2 0.2809093878 7.6439332797 3 1.1183482926 30.4318050713 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.927299921012477 @@ 8 2 -108.896512567230317 @@ 8 3 -108.059073662401659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9535 % Double Excitation Contribution : 2.0465 % ||T1||/||T2|| : 6.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696917 | | 7 2 | 1 1 | 3 | | -0.696916 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038922 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037319 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.037319 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3736 % Double Excitation Contribution : 2.6264 % ||T1||/||T2|| : 6.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695365 | | 7 2 | 1 1 | 3 | | 0.695364 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036256 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041794 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041794 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036256 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047534 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0299 % Double Excitation Contribution : 11.9701 % ||T1||/||T2|| : 2.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.660258 | | 7 2 | 2 1 | 4 | | 0.660227 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.120467 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.140175 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.140168 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.120473 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.073128 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.073130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.187649 Printed all double excitations greater than 0.069196 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043548797 5.5607791480 2 0.2445010713 6.6532125918 3 1.1127152331 30.2785217234 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.973067075283268 @@ 8 2 -108.932920883698841 @@ 8 3 -108.064706721961926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3980 % Double Excitation Contribution (+/-): 0.1537 % / 0.4483 % ||T1||/||T2|| : 12.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700921 | | 7 2 | 1 1 | 3 | | 0.700921 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017079 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.019814 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019814 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.1829 % / 0.6294 % ||T1||/||T2|| : 11.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701210 | | 7 2 | 1 1 | 3 | | -0.701210 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022331 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022331 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023486 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7952 % Double Excitation Contribution (+/-): 0.6359 % / 2.5689 % ||T1||/||T2|| : 5.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.691232 | | 7 2 | 2 1 | 4 | | 0.691232 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.054918 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.065072 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.065072 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.054918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035804 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1774219550326990 Iter. 1: Coupled cluster CCSD energy : -108.9229533253399040 Iter. 2: Coupled cluster CCSD energy : -109.0231722980043259 Iter. 3: Coupled cluster CCSD energy : -109.0302887675092904 Iter. 4: Coupled cluster CCSD energy : -109.0404389401045933 Iter. 5: Coupled cluster CCSD energy : -109.0435122815611351 Iter. 6: Coupled cluster CCSD energy : -109.0443816220988111 Iter. 7: Coupled cluster CCSD energy : -109.0446671521990680 Iter. 8: Coupled cluster CCSD energy : -109.0447204390361975 Iter. 9: Coupled cluster CCSD energy : -109.0447086097976097 Iter. 10: Coupled cluster CCSD energy : -109.0447137179276496 Iter. 11: Coupled cluster CCSD energy : -109.0447074116783455 Iter. 12: Coupled cluster CCSD energy : -109.0447078740507010 Iter. 13: Coupled cluster CCSD energy : -109.0447067743546796 Iter. 14: Coupled cluster CCSD energy : -109.0447063268607337 Iter. 15: Coupled cluster CCSD energy : -109.0447060196289897 Iter. 16: Coupled cluster CCSD energy : -109.0447060159608981 CCSD energy converged to within 0.10D-07 is -109.044706015961 Final 2-norm of the CC vector function: 1.46953290D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total RSTAR energy: -109.1774219550 Total CCSD energy: -109.0447060160 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 4.12044113D-01 7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE. 3 4.12044113D-01-7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26687541 2 0.41204411 3 0.41204411 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 7.213074D-04 3 -7.213074D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 4.11079810D-01 3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE. 3 4.11079810D-01-3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26687542 2 0.41107981 3 0.41107981 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 3.456710D-04 3 -3.456710D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668759704 7.2620645666 2 0.3343439033 9.0979604098 3 0.4106974768 11.1756468349 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.777830045575485 @@ 1 2 -108.710362112704345 @@ 1 3 -108.634008539173109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5478 % Double Excitation Contribution : 99.4522 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.047099 | | 3 3 | 1 1 | 13 | | 0.047098 | | 5 5 | 1 1 | 15 | | -0.026067 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.400820 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.400819 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.755274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.014802 Printed all double excitations greater than 0.199451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285518 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571042 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285530 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285522 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571039 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1907 % Double Excitation Contribution : 99.8093 % ||T1||/||T2|| : 0.0437 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 | | -0.030046 | | 3 3 | 1 1 | 13 | | 0.030047 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.688200 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.688195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.008733 Printed all double excitations greater than 0.199809 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 2 5.99545202D-01 1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 5.99545202D-01-1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.55284677 2 0.59954520 3 0.59954520 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00192630 3 -0.00192630 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2658135690 7.2331551532 2 0.4548734016 12.3777348978 3 0.4632688228 12.6061859295 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.778892447002434 @@ 1 2 -108.589832614362194 @@ 1 3 -108.581437193167602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0871 % Double Excitation Contribution (+/-): 0.0442 % / 99.8686 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.020444 | | 3 3 | 1 1 | 13 | | -0.020444 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.984684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.005904 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7750 % Double Excitation Contribution (+/-): 13.0067 % / 84.2183 % ||T1||/||T2|| : 0.1689 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 | | 0.114915 | | 3 3 | 1 1 | 13 | | -0.114915 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.241268 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204064 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.241268 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.204064 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.863300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.033317 Printed all double excitations greater than 0.197205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9073 % Double Excitation Contribution (+/-): 72.4025 % / 21.6902 % ||T1||/||T2|| : 0.2506 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 | | 0.061631 | | 3 3 | 1 1 | 13 | | 0.061631 | | 5 5 | 1 1 | 15 | | 0.222793 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.244216 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.307512 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.244216 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.307512 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.771331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.048610 Printed all double excitations greater than 0.194003 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 3 5.85241696D-01 2.44275130D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38571971 2 0.47463144 3 0.58524170 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.02442751 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3612480922 9.8300606322 2 0.4654202427 12.6647290425 3 0.5033623682 13.6971867975 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.683457923752357 @@ 2 2 -108.579285773287651 @@ 2 3 -108.541343647775719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8531 % Double Excitation Contribution : 79.1469 % ||T1||/||T2|| : 0.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.448186 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.671973 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.191557 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.513524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.091330 Printed all double excitations greater than 0.177929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3536 % Double Excitation Contribution : 89.6464 % ||T1||/||T2|| : 0.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.317692 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.277392 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.790277 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.353314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.064354 Printed all double excitations greater than 0.189364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0327 % Double Excitation Contribution : 44.9673 % ||T1||/||T2|| : 1.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.736728 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153730 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.336355 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.262415 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.227712 | | 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.214562 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.210030 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.148368 Printed all double excitations greater than 0.134115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3346833668 9.1071976817 2 0.3650373302 9.9331710423 3 0.3926332840 10.6840951449 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.710022649198322 @@ 2 2 -108.679668685788741 @@ 2 3 -108.652072731948763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0518 % Double Excitation Contribution (+/-): 7.6088 % / 91.3394 % ||T1||/||T2|| : 0.1031 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 | | -0.095556 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.635180 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.268533 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.020511 Printed all double excitations greater than 0.198945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6420 % Double Excitation Contribution (+/-): 5.7382 % / 16.6198 % ||T1||/||T2|| : 1.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.874700 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.166803 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.234630 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.304998 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.165813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.176229 Printed all double excitations greater than 0.094568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution (+/-): 0.0996 % / 99.7686 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.025664 | | 4 3 | 1 1 | 10 | | -0.025668 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492289 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492271 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492291 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.007259 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 3 5.85244813D-01 2.44246845D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38572096 2 0.47462837 3 0.58524481 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.02442468 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3612480827 9.8300603746 2 0.4654202348 12.6647288274 3 0.5033627781 13.6971979508 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.683457933220538 @@ 3 2 -108.579285781191871 @@ 3 3 -108.541343237901174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8531 % Double Excitation Contribution : 79.1469 % ||T1||/||T2|| : 0.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.448186 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.191563 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.671967 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.513530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.091330 Printed all double excitations greater than 0.177929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3537 % Double Excitation Contribution : 89.6463 % ||T1||/||T2|| : 0.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.317692 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.277365 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.353288 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.790303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.064354 Printed all double excitations greater than 0.189364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0319 % Double Excitation Contribution : 44.9681 % ||T1||/||T2|| : 1.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.736723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.227704 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153728 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.262187 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.336337 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.158201 | | 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.214600 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.210253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.148367 Printed all double excitations greater than 0.134116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3346833777 9.1071979796 2 0.3650371563 9.9331663096 3 0.4154573824 11.3051704546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.710022638248034 @@ 3 2 -108.679668859710333 @@ 3 3 -108.629248633588503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0518 % Double Excitation Contribution (+/-): 7.6088 % / 91.3394 % ||T1||/||T2|| : 0.1031 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 | | -0.095556 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.635183 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.268533 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.020511 Printed all double excitations greater than 0.198945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6423 % Double Excitation Contribution (+/-): 5.7381 % / 16.6196 % ||T1||/||T2|| : 1.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.874701 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.304993 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.166807 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.234629 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.165815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.176230 Printed all double excitations greater than 0.094568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7601 % Double Excitation Contribution (+/-): 16.3436 % / 15.8964 % ||T1||/||T2|| : 1.4497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.817089 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.283203 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.397592 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.193106 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.123991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.164633 Printed all double excitations greater than 0.113560 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3343439726 9.0979622979 2 0.4106975129 11.1756478179 3 0.4115843125 11.1997788615 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.710362043316351 @@ 4 2 -108.634008503048065 @@ 4 3 -108.633121703487376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495762 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495764 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0958 % Double Excitation Contribution : 99.9042 % ||T1||/||T2|| : 0.0310 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 | | -0.021296 | | 3 2 | 1 1 | 3 | | -0.021296 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.421322 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.558365 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.558366 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.421322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006190 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4175 % Double Excitation Contribution : 98.5825 % ||T1||/||T2|| : 0.1199 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 | | 0.081993 | | 3 2 | 1 1 | 3 | | 0.081993 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213813 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.534469 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.377742 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.377743 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.534468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.023812 Printed all double excitations greater than 0.198577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2658135928 7.2331558017 2 0.3262650254 8.8781229616 3 0.4332632438 11.7896925912 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.778892423167179 @@ 4 2 -108.718440990519568 @@ 4 3 -108.611442772156991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0871 % Double Excitation Contribution (+/-): 0.0443 % / 99.8686 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.020444 | | 3 2 | 1 1 | 3 | | -0.020444 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491759 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492925 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.492925 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.005904 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2937 % Double Excitation Contribution (+/-): 0.1036 % / 99.6027 % ||T1||/||T2|| : 0.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.037941 | | 3 2 | 1 1 | 3 | | 0.037941 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488569 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494591 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.494591 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.488568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.010839 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4085 % Double Excitation Contribution (+/-): 9.2822 % / 87.3093 % ||T1||/||T2|| : 0.1878 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 | | 0.126689 | | 3 2 | 1 1 | 3 | | -0.126689 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310485 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.414391 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.201049 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.415029 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.415028 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.201049 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.414391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.036924 Printed all double excitations greater than 0.196562 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.2077726916 5.6537825385 2 0.3205913757 8.7237350993 3 0.6332401877 17.2313420446 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.836933324397080 @@ 5 2 -108.724114640233964 @@ 5 3 -108.411465828265335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6571 % Double Excitation Contribution : 4.3429 % ||T1||/||T2|| : 4.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688428 | | 7 3 | 1 1 | 16 | | -0.688428 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.083754 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.083754 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064684 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7084 % Double Excitation Contribution : 4.2916 % ||T1||/||T2|| : 4.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.696568 | | 6 2 | 1 1 | 13 | | -0.478069 | | 7 3 | 1 1 | 16 | | -0.478069 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.072160 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048889 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.048722 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.048722 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048889 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050202 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.050202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6810 % Double Excitation Contribution : 10.3190 % ||T1||/||T2|| : 2.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.327213 | | 5 1 | 1 2 | 7 | | 0.655672 | | 6 2 | 1 1 | 13 | | 0.389374 | | 7 3 | 1 1 | 16 | | 0.389374 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.127259 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109991 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109991 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.124105 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.124105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189400 Printed all double excitations greater than 0.064247 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.0432968325 1.1781667437 2 0.1233473183 3.3564512691 3 0.3235226069 8.8034979579 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.001409183481670 @@ 5 2 -108.921358697674904 @@ 5 3 -108.721183409025627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5156 % Double Excitation Contribution (+/-): 0.1359 % / 0.3485 % ||T1||/||T2|| : 14.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696226 | | 7 3 | 1 1 | 16 | | 0.696226 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005880 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004276 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003095 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003095 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005880 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004276 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007068 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007068 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009260 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004528 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009260 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004528 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004530 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002808 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003990 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005692 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005113 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003835 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006266 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005158 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004083 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003937 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003357 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003835 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010180 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005158 | | 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003433 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004886 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006266 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005370 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004530 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002808 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003990 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005692 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005113 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010802 | | 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003433 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003597 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005370 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005973 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005973 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004083 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003937 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003357 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.002958 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007599 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002894 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003317 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004600 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002845 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004600 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011290 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006491 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011290 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004063 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002803 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003322 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005400 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003678 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008226 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006485 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002969 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005320 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003111 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012136 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013278 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002867 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004487 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012136 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002969 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003152 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007900 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004354 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.002958 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007599 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011290 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002894 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004600 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002845 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003317 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011290 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006491 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004063 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002803 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004600 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003322 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005400 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003678 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008226 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005320 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006485 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012136 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002969 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013278 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002867 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003111 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012136 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002969 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007900 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004487 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003152 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004354 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010180 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004886 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003597 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.002784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.0722 % / 0.5034 % ||T1||/||T2|| : 13.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700923 | | 7 3 | 1 1 | 16 | | 0.700923 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.022614 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.022614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9854 % Double Excitation Contribution (+/-): 0.1503 % / 0.8643 % ||T1||/||T2|| : 9.8772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.977623 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034988 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020146 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.2010254740 5.4701814086 2 0.3834883971 10.4352501136 3 0.5994654012 16.3122833532 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.843680541976866 @@ 6 2 -108.661217618858885 @@ 6 3 -108.445240614739646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5184 % Double Excitation Contribution : 5.4816 % ||T1||/||T2|| : 4.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.966880 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129747 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.072171 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1640 % Double Excitation Contribution : 3.8360 % ||T1||/||T2|| : 5.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.970128 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.039625 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065158 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.052684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3355 % Double Excitation Contribution : 49.6645 % ||T1||/||T2|| : 1.0067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.684826 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.527189 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189123 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.141895 Printed all double excitations greater than 0.140946 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.1540486918 4.1918781402 2 0.3308267705 9.0022543588 3 0.6117564550 16.6467399401 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.890657324139454 @@ 6 2 -108.713879245468931 @@ 6 3 -108.432949560953716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9025 % Double Excitation Contribution (+/-): 0.1462 % / 0.9513 % ||T1||/||T2|| : 9.4929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.986014 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030057 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028202 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.0899 % / 0.7605 % ||T1||/||T2|| : 10.7973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.981579 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.025672 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.019904 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2044 % Double Excitation Contribution (+/-): 1.1832 % / 23.6124 % ||T1||/||T2|| : 1.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.851652 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.218888 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116063 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.375987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.173441 Printed all double excitations greater than 0.099590 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.2010254740 5.4701814086 2 0.3834883971 10.4352501136 3 0.5994654012 16.3122833532 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.843680541976866 @@ 7 2 -108.661217618858885 @@ 7 3 -108.445240614739646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5184 % Double Excitation Contribution : 5.4816 % ||T1||/||T2|| : 4.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.966880 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.072171 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129747 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1640 % Double Excitation Contribution : 3.8360 % ||T1||/||T2|| : 5.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.970128 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.039625 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065158 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.052684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3355 % Double Excitation Contribution : 49.6645 % ||T1||/||T2|| : 1.0067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.684826 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189123 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.527189 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.141895 Printed all double excitations greater than 0.140946 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.1540486918 4.1918781402 2 0.3308267705 9.0022543588 3 0.6117564550 16.6467399401 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.890657324139454 @@ 7 2 -108.713879245468931 @@ 7 3 -108.432949560953716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9025 % Double Excitation Contribution (+/-): 0.1462 % / 0.9513 % ||T1||/||T2|| : 9.4929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.986014 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043119 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028202 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.0899 % / 0.7605 % ||T1||/||T2|| : 10.7973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.981579 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.025672 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.019904 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.018885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2044 % Double Excitation Contribution (+/-): 1.1832 % / 23.6124 % ||T1||/||T2|| : 1.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.851652 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116063 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.218888 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.375987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.173441 Printed all double excitations greater than 0.099590 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.1851451082 5.0380546733 2 0.2077728099 5.6537857583 3 0.9142019429 24.8767003151 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.859560907781827 @@ 8 2 -108.836933206069247 @@ 8 3 -108.130504073012361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2140 % Double Excitation Contribution : 2.7860 % ||T1||/||T2|| : 5.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693816 | | 7 2 | 1 1 | 3 | | -0.693816 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.041076 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038087 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038087 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.041076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6570 % Double Excitation Contribution : 4.3430 % ||T1||/||T2|| : 4.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.688428 | | 7 2 | 1 1 | 3 | | 0.688428 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.043241 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047743 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047743 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043241 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.064680 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.064680 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.042416 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.042416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5327 % Double Excitation Contribution : 99.4673 % ||T1||/||T2|| : 0.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.016891 | | 7 2 | 1 1 | 3 | | 0.016880 | | 8 1 | 1 2 | 2 | | 0.067224 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.649855 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.650351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.014597 Printed all double excitations greater than 0.199467 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.1233466276 3.3564324748 2 0.1629734275 4.4347325514 3 0.7202894863 19.6000739549 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.921359388353068 @@ 8 2 -108.881732588474307 @@ 8 3 -108.324416529631790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.0722 % / 0.5034 % ||T1||/||T2|| : 13.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700923 | | 7 2 | 1 1 | 3 | | 0.700923 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016681 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.0867 % / 0.8970 % ||T1||/||T2|| : 10.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700262 | | 7 2 | 1 1 | 3 | | -0.700262 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021071 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021071 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031842 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4930 % Double Excitation Contribution (+/-): 0.4820 % / 98.0250 % ||T1||/||T2|| : 0.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.039838 | | 8 1 | 1 2 | 2 | | -0.113603 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.686466 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.686466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.024438 Printed all double excitations greater than 0.198501 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.0447060159608981 Iter. 1: Coupled cluster CC3 energy : -109.0997488201636827 Iter. 2: Coupled cluster CC3 energy : -109.0818884793938679 Iter. 3: Coupled cluster CC3 energy : -109.0837089369142348 Iter. 4: Coupled cluster CC3 energy : -109.0849473001425451 Iter. 5: Coupled cluster CC3 energy : -109.0854987446248572 Iter. 6: Coupled cluster CC3 energy : -109.0859244933145504 Iter. 7: Coupled cluster CC3 energy : -109.0860885383598315 Iter. 8: Coupled cluster CC3 energy : -109.0861098526928714 Iter. 9: Coupled cluster CC3 energy : -109.0861102440939874 Iter. 10: Coupled cluster CC3 energy : -109.0861098313380637 Iter. 11: Coupled cluster CC3 energy : -109.0861103123158529 Iter. 12: Coupled cluster CC3 energy : -109.0861102052535330 Iter. 13: Coupled cluster CC3 energy : -109.0861103139021395 Iter. 14: Coupled cluster CC3 energy : -109.0861103409852433 Iter. 15: Coupled cluster CC3 energy : -109.0861103590299166 Iter. 16: Coupled cluster CC3 energy : -109.0861103780672465 Iter. 17: Coupled cluster CC3 energy : -109.0861103796324869 CC3 energy converged to within 0.10D-07 is -109.086110379632 Final 2-norm of the CC vector function: 6.40331096D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total RSTAR energy: -109.0447060160 Total CC3 energy: -109.0861103796 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.410697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139282885 5.8212848518 2 0.2918375297 7.9413031482 3 0.3495582061 9.5119626504 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.872182091129119 @@ 1 2 -108.794272849907642 @@ 1 3 -108.736552173516088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4030 % Double Excitation Contribution : 99.5970 % ||T1||/||T2|| : 0.0636 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 | | 0.042157 | | 3 3 | 1 1 | 13 | | 0.042157 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403172 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206024 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403172 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.012696 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285373 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570741 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285373 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285371 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570739 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3326 % Double Excitation Contribution : 99.6674 % ||T1||/||T2|| : 0.0578 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 | | 0.038911 | | 3 3 | 1 1 | 13 | | -0.038911 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.359892 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.359891 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.545873 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.545875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.011535 Printed all double excitations greater than 0.199667 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215595 5.866631 2 0.293333 7.981984 3 0.351747 9.571535 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215560 5.865691 2 0.293280 7.980551 3 0.351671 9.569464 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.734439047093858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4080 % Double Excitation Contribution : 99.5920 % ||T1||/||T2|| : 0.0640 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 | | 0.042385 | | 3 3 | 1 1 | 13 | | 0.042385 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403254 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206034 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403254 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.012775 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285380 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570746 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285380 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285375 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570738 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3430 % Double Excitation Contribution : 99.6570 % ||T1||/||T2|| : 0.0587 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 | | 0.039567 | | 3 3 | 1 1 | 13 | | -0.039567 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.360617 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.360617 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.546573 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.546574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.011713 Printed all double excitations greater than 0.199657 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217080 5.907035 2 0.294654 8.017943 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217044 5.906074 2 0.294622 8.017077 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.791488221177303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4130 % Double Excitation Contribution : 99.5870 % ||T1||/||T2|| : 0.0644 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 | | 0.042615 | | 3 3 | 1 1 | 13 | | 0.042615 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403288 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206044 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403288 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.012854 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285385 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570751 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285385 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285379 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570741 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219027 5.960018 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218978 5.958699 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.867132215166052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4192 % Double Excitation Contribution : 99.5808 % ||T1||/||T2|| : 0.0649 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 | | 0.042878 | | 3 3 | 1 1 | 13 | | 0.042878 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403387 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206057 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403387 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.012949 Printed all double excitations greater than 0.199580 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152245457 5.8565578050 2 0.3891663552 10.5897552120 3 0.3938834495 10.7181138790 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.870885833910862 @@ 1 2 -108.696944024467854 @@ 1 3 -108.692226930107608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution (+/-): 0.0447 % / 99.8642 % ||T1||/||T2|| : 0.0302 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 | | 0.021045 | | 3 3 | 1 1 | 13 | | -0.021045 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.006034 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1903 % Double Excitation Contribution (+/-): 13.7758 % / 85.0339 % ||T1||/||T2|| : 0.1098 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 | | 0.074215 | | 3 3 | 1 1 | 13 | | -0.074215 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.251305 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203615 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.251305 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203615 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.021821 Printed all double excitations greater than 0.198806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3628 % Double Excitation Contribution (+/-): 68.5567 % / 27.0805 % ||T1||/||T2|| : 0.2136 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 | | 0.203597 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252212 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.323048 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252212 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.323048 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.041775 Printed all double excitations greater than 0.195589 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217148 5.908906 2 0.391698 10.658634 3 0.396627 10.792761 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217074 5.906873 2 0.391600 10.655980 3 0.396521 10.789876 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217076 5.906952 2 0.391604 10.656077 3 0.396525 10.789982 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.689585839584481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution (+/-): 0.0447 % / 99.8644 % ||T1||/||T2|| : 0.0302 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 | | 0.021037 | | 3 3 | 1 1 | 13 | | -0.021037 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006033 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2361 % Double Excitation Contribution (+/-): 13.7430 % / 85.0210 % ||T1||/||T2|| : 0.1119 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 | | 0.075701 | | 3 3 | 1 1 | 13 | | -0.075701 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250906 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203566 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250906 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203566 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.022236 Printed all double excitations greater than 0.198760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4287 % Double Excitation Contribution (+/-): 68.5315 % / 27.0399 % ||T1||/||T2|| : 0.2153 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 | | 0.204911 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252030 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.322799 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252030 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.322799 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.042089 Printed all double excitations greater than 0.195521 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217210 5.910590 2 0.391778 10.660832 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217205 5.910461 2 0.391772 10.660671 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.694337900832394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution (+/-): 0.0447 % / 99.8643 % ||T1||/||T2|| : 0.0302 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 | | 0.021041 | | 3 3 | 1 1 | 13 | | -0.021041 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006033 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2386 % Double Excitation Contribution (+/-): 13.7436 % / 85.0178 % ||T1||/||T2|| : 0.1120 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 | | 0.075783 | | 3 3 | 1 1 | 13 | | -0.075783 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250909 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203578 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250909 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203578 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.022259 Printed all double excitations greater than 0.198758 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221647 6.031326 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221540 6.028408 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221543 6.028479 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.864567855965660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0907 % Double Excitation Contribution (+/-): 0.0445 % / 99.8648 % ||T1||/||T2|| : 0.0301 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 | | 0.021007 | | 3 3 | 1 1 | 13 | | -0.021007 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006025 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.503362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892536974 7.8709934942 2 0.3482267487 9.4757318524 3 0.3947618133 10.7420153728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.796856682228338 @@ 2 2 -108.737883630882706 @@ 2 3 -108.691348566345297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3818 % Double Excitation Contribution : 90.6182 % ||T1||/||T2|| : 0.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.297971 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.703899 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217180 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.061259 Printed all double excitations greater than 0.190387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.008138 | | 4 3 | 1 1 | 10 | | 0.008136 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493127 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493110 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493118 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.002301 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6034 % Double Excitation Contribution : 98.3966 % ||T1||/||T2|| : 0.1277 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 | | 0.028345 | | 6 5 | 1 1 | 11 | | 0.121276 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.413019 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832754 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.246250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.025325 Printed all double excitations greater than 0.198390 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293770 7.993898 2 0.352579 9.594162 3 0.399183 10.862313 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293598 7.989199 2 0.352410 9.589558 3 0.399012 10.857664 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293605 7.989393 2 0.352416 9.589737 3 0.399018 10.857843 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.687091983574007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7875 % Double Excitation Contribution : 90.2125 % ||T1||/||T2|| : 0.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.304525 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702895 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216073 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.062570 Printed all double excitations greater than 0.189961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.008138 | | 4 3 | 1 1 | 10 | | 0.008138 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492922 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492923 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492923 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.002302 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7572 % Double Excitation Contribution : 98.2428 % ||T1||/||T2|| : 0.1337 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 | | 0.028421 | | 6 5 | 1 1 | 11 | | 0.127350 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.408842 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832652 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.249497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.026512 Printed all double excitations greater than 0.198235 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295402 8.038306 2 0.354165 9.637330 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295339 8.036587 2 0.354101 9.635572 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.732009622731780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9457 % Double Excitation Contribution : 90.0543 % ||T1||/||T2|| : 0.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.307041 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702453 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215683 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.063074 Printed all double excitations greater than 0.189794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.008147 | | 4 3 | 1 1 | 10 | | 0.008148 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492846 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492846 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002304 Printed all double excitations greater than 0.199987 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297513 8.095740 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297438 8.093689 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.788672756558810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1465 % Double Excitation Contribution : 89.8535 % ||T1||/||T2|| : 0.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.310204 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.701987 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215190 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.564951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.063707 Printed all double excitations greater than 0.189582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2609186451 7.0999574992 2 0.3016275983 8.2077044646 3 0.3259030072 8.8682719454 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.825191734538620 @@ 2 2 -108.784482781371239 @@ 2 3 -108.760207372384016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6774 % Double Excitation Contribution (+/-): 6.5529 % / 91.7697 % ||T1||/||T2|| : 0.1306 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 | | -0.085626 | | 6 5 | 1 1 | 11 | | 0.091860 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637728 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247922 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025903 Printed all double excitations greater than 0.198316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0430 % Double Excitation Contribution (+/-): 27.5073 % / 46.4496 % ||T1||/||T2|| : 0.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.506288 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191085 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.518338 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.544363 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.102065 Printed all double excitations greater than 0.171996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0995 % Double Excitation Contribution (+/-): 0.1008 % / 99.7997 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.022302 | | 4 3 | 1 1 | 10 | | -0.022302 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494134 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494134 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494134 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.006308 Printed all double excitations greater than 0.199900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263557 7.171760 2 0.304601 8.288618 3 0.328538 8.939961 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263455 7.168984 2 0.304491 8.285622 3 0.328435 8.937184 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263459 7.169092 2 0.304494 8.285714 3 0.328439 8.937291 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.757670970438113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6017 % Double Excitation Contribution (+/-): 6.5624 % / 91.8359 % ||T1||/||T2|| : 0.1276 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 | | -0.086103 | | 6 5 | 1 1 | 11 | | 0.087174 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637980 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248156 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025312 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0168 % Double Excitation Contribution (+/-): 27.0674 % / 45.9159 % ||T1||/||T2|| : 0.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.515678 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191841 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.514155 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.541321 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.332331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.103955 Printed all double excitations greater than 0.170860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1000 % Double Excitation Contribution (+/-): 0.1006 % / 99.7994 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.022358 | | 4 3 | 1 1 | 10 | | -0.022358 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494120 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494120 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494120 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006324 Printed all double excitations greater than 0.199900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264372 7.193937 2 0.305510 8.313362 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264333 7.192880 2 0.305478 8.312469 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.780632755854370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5784 % Double Excitation Contribution (+/-): 6.5664 % / 91.8552 % ||T1||/||T2|| : 0.1266 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 | | -0.086277 | | 6 5 | 1 1 | 11 | | 0.085649 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638092 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248249 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025127 Printed all double excitations greater than 0.198415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3471 % Double Excitation Contribution (+/-): 26.9199 % / 45.7330 % ||T1||/||T2|| : 0.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.518825 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192117 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.512743 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.540238 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.331265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.104589 Printed all double excitations greater than 0.170473 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265859 7.234395 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265803 7.232863 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.820307536944924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5393 % Double Excitation Contribution (+/-): 6.5703 % / 91.8904 % ||T1||/||T2|| : 0.1250 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 | | -0.086549 | | 6 5 | 1 1 | 11 | | 0.083049 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638244 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248351 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.024814 Printed all double excitations greater than 0.198455 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.503363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892536657 7.8709926312 2 0.3947617681 10.7420141423 3 0.4728247976 12.8662172312 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.796856713945033 @@ 3 2 -108.691348611564422 @@ 3 3 -108.613285582042437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3818 % Double Excitation Contribution : 90.6182 % ||T1||/||T2|| : 0.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.297971 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217180 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.703900 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.061259 Printed all double excitations greater than 0.190387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6034 % Double Excitation Contribution : 98.3966 % ||T1||/||T2|| : 0.1277 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 | | -0.028350 | | 7 5 | 1 1 | 11 | | -0.121274 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.413002 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.246237 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.025325 Printed all double excitations greater than 0.198390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1085 % Double Excitation Contribution : 58.8915 % ||T1||/||T2|| : 0.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.635513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.229038 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.154561 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.525644 | | 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.353238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.128232 Printed all double excitations greater than 0.153482 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290573 7.906903 2 0.349495 9.510230 3 0.396050 10.777061 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293719 7.992512 2 0.352530 9.592822 3 0.399133 10.860959 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293599 7.989236 2 0.352412 9.589609 3 0.399014 10.857713 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293604 7.989372 2 0.352416 9.589734 3 0.399018 10.857838 Converged root to diff. -0.000005 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.687092150888702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7859 % Double Excitation Contribution : 90.2141 % ||T1||/||T2|| : 0.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.304499 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216072 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702903 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.062565 Printed all double excitations greater than 0.189962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.008141 | | 4 2 | 1 1 | 5 | | -0.008139 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492924 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492923 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492924 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.002302 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7550 % Double Excitation Contribution : 98.2450 % ||T1||/||T2|| : 0.1337 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 | | -0.028411 | | 7 5 | 1 1 | 11 | | -0.127268 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.408839 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.249492 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.026495 Printed all double excitations greater than 0.198237 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295402 8.038304 2 0.354165 9.637331 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295339 8.036586 2 0.354101 9.635572 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.732009620001421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9457 % Double Excitation Contribution : 90.0543 % ||T1||/||T2|| : 0.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.307041 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215683 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702453 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.063074 Printed all double excitations greater than 0.189794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.008148 | | 4 2 | 1 1 | 5 | | -0.008147 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492846 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492846 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002304 Printed all double excitations greater than 0.199987 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297513 8.095740 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297438 8.093689 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.788672756405177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1465 % Double Excitation Contribution : 89.8535 % ||T1||/||T2|| : 0.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.310204 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215190 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.701987 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.564951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.063707 Printed all double excitations greater than 0.189582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.415457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2599782450 7.0743679102 2 0.3005618469 8.1787038951 3 0.3249641639 8.8427247196 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.826132134657669 @@ 3 2 -108.785548532724135 @@ 3 3 -108.761146215687901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7068 % Double Excitation Contribution (+/-): 6.5488 % / 91.7443 % ||T1||/||T2|| : 0.1318 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 | | -0.085458 | | 7 5 | 1 1 | 11 | | 0.093602 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.637614 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.247823 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.026129 Printed all double excitations greater than 0.198286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7049 % Double Excitation Contribution (+/-): 27.6574 % / 46.6377 % ||T1||/||T2|| : 0.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.502987 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.545443 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.190777 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.519757 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.336735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.101400 Printed all double excitations greater than 0.172389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0992 % Double Excitation Contribution (+/-): 0.1009 % / 99.7999 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.022276 | | 4 2 | 1 1 | 5 | | 0.022274 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494146 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494143 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494143 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.006300 Printed all double excitations greater than 0.199901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263593 7.172732 2 0.304641 8.289712 3 0.328572 8.940912 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263454 7.168945 2 0.304494 8.285691 3 0.328435 8.937164 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263459 7.169092 2 0.304498 8.285815 3 0.328440 8.937308 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.757670338944521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6003 % Double Excitation Contribution (+/-): 6.5641 % / 91.8356 % ||T1||/||T2|| : 0.1275 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 | | -0.086086 | | 7 5 | 1 1 | 11 | | 0.087109 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638007 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248191 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025300 Printed all double excitations greater than 0.198393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0293 % Double Excitation Contribution (+/-): 27.0602 % / 45.9106 % ||T1||/||T2|| : 0.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.515798 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.541285 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191828 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.514086 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.332314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.103979 Printed all double excitations greater than 0.170846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1001 % Double Excitation Contribution (+/-): 0.1006 % / 99.7993 % ||T1||/||T2|| : 0.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.022369 | | 4 2 | 1 1 | 5 | | 0.022369 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494117 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494117 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494117 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006327 Printed all double excitations greater than 0.199900 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264372 7.193936 2 0.305510 8.313349 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264334 7.192884 2 0.305477 8.312460 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.780633084721870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5784 % Double Excitation Contribution (+/-): 6.5665 % / 91.8551 % ||T1||/||T2|| : 0.1266 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 | | -0.086279 | | 7 5 | 1 1 | 11 | | 0.085646 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638092 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248250 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025127 Printed all double excitations greater than 0.198415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3471 % Double Excitation Contribution (+/-): 26.9199 % / 45.7329 % ||T1||/||T2|| : 0.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.518825 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.540236 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192119 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.512744 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.331265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.104589 Printed all double excitations greater than 0.170473 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265859 7.234395 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265803 7.232863 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.820307530831272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5393 % Double Excitation Contribution (+/-): 6.5704 % / 91.8903 % ||T1||/||T2|| : 0.1250 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 | | -0.086549 | | 7 5 | 1 1 | 11 | | 0.083048 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638244 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248352 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.024814 Printed all double excitations greater than 0.198455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.411584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918153491 7.9406995818 2 0.3495245548 9.5110469527 3 0.3626506143 9.8682252007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794295030567270 @@ 4 2 -108.736585824788222 @@ 4 3 -108.723459765294308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495582 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495584 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495584 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1722 % Double Excitation Contribution : 99.8278 % ||T1||/||T2|| : 0.0415 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 | | 0.027997 | | 3 2 | 1 1 | 3 | | 0.027997 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.260112 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.651731 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.651731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.008299 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6658 % Double Excitation Contribution : 99.3342 % ||T1||/||T2|| : 0.0819 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 | | -0.055862 | | 3 2 | 1 1 | 3 | | -0.055862 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.218248 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661073 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.016319 Printed all double excitations greater than 0.199333 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293016 7.973380 2 0.351287 9.558993 3 0.363959 9.903836 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292985 7.972516 2 0.351241 9.557747 3 0.363925 9.902906 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.722185278972134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495585 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495586 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495586 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1757 % Double Excitation Contribution : 99.8243 % ||T1||/||T2|| : 0.0419 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 | | 0.028306 | | 3 2 | 1 1 | 3 | | 0.028306 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255608 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652486 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.008382 Printed all double excitations greater than 0.199824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6777 % Double Excitation Contribution : 99.3223 % ||T1||/||T2|| : 0.0826 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 | | -0.056379 | | 3 2 | 1 1 | 3 | | -0.056379 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.217137 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661010 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.016465 Printed all double excitations greater than 0.199321 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293291 7.980845 2 0.351686 9.569869 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293280 7.980554 2 0.351671 9.569449 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.734439593082442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495586 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495587 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495587 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1766 % Double Excitation Contribution : 99.8234 % ||T1||/||T2|| : 0.0421 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 | | 0.028388 | | 3 2 | 1 1 | 3 | | 0.028388 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255287 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652567 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.008405 Printed all double excitations greater than 0.199823 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294653 8.017903 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294621 8.017038 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.791489652823515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495589 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495590 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495590 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.433263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2160684287 5.8795210289 2 0.2679889533 7.2923503731 3 0.3768112452 10.2535555674 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.870041950935516 @@ 4 2 -108.818121426303094 @@ 4 3 -108.709299134446312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0911 % Double Excitation Contribution (+/-): 0.0447 % / 99.8642 % ||T1||/||T2|| : 0.0302 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 | | -0.021049 | | 3 2 | 1 1 | 3 | | -0.021049 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495339 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488161 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488161 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006035 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2473 % Double Excitation Contribution (+/-): 0.1551 % / 99.5976 % ||T1||/||T2|| : 0.0498 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 | | -0.034866 | | 3 2 | 1 1 | 3 | | 0.034866 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509149 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.466969 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.466969 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.009946 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3244 % Double Excitation Contribution (+/-): 8.4740 % / 90.2015 % ||T1||/||T2|| : 0.1159 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 | | 0.078061 | | 3 2 | 1 1 | 3 | | -0.078061 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.519313 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.322900 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412090 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412090 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.322900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.023017 Printed all double excitations greater than 0.198671 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217607 5.921389 2 0.269884 7.343907 3 0.378825 10.308346 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217553 5.919917 2 0.269818 7.342127 3 0.378754 10.306421 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.707356355266768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0909 % Double Excitation Contribution (+/-): 0.0447 % / 99.8644 % ||T1||/||T2|| : 0.0302 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 | | -0.021028 | | 3 2 | 1 1 | 3 | | -0.021028 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495290 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488226 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488226 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006030 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2484 % Double Excitation Contribution (+/-): 0.1524 % / 99.5993 % ||T1||/||T2|| : 0.0499 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 | | -0.034937 | | 3 2 | 1 1 | 3 | | 0.034937 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508544 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467904 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467904 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009967 Printed all double excitations greater than 0.199751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3729 % Double Excitation Contribution (+/-): 8.5525 % / 90.0746 % ||T1||/||T2|| : 0.1180 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 | | 0.079531 | | 3 2 | 1 1 | 3 | | -0.079531 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.511208 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.326999 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412863 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412863 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.326999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.023434 Printed all double excitations greater than 0.198622 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220363 5.996387 2 0.273239 7.435214 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220278 5.994075 2 0.273137 7.432422 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220281 5.994145 2 0.273140 7.432506 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.812970813156312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0908 % Double Excitation Contribution (+/-): 0.0446 % / 99.8647 % ||T1||/||T2|| : 0.0301 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 | | -0.021013 | | 3 2 | 1 1 | 3 | | -0.021013 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495131 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488410 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488410 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006026 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2506 % Double Excitation Contribution (+/-): 0.1475 % / 99.6019 % ||T1||/||T2|| : 0.0501 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 | | -0.035090 | | 3 2 | 1 1 | 3 | | 0.035090 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507408 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.469598 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.469598 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.010012 Printed all double excitations greater than 0.199749 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221574 6.029327 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221542 6.028476 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.864567947562747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0908 % Double Excitation Contribution (+/-): 0.0445 % / 99.8647 % ||T1||/||T2|| : 0.0301 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 | | -0.021013 | | 3 2 | 1 1 | 3 | | -0.021013 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495049 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488504 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488504 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006027 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.633240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504201383 4.0931401756 2 0.1758107159 4.7840529377 3 0.4910350041 13.3617421564 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.935690241352830 @@ 5 2 -108.910299663764363 @@ 5 3 -108.595075375557983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6636 % Double Excitation Contribution : 3.3364 % ||T1||/||T2|| : 5.3826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.693992 | | 7 3 | 1 1 | 16 | | -0.693992 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039947 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039947 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044884 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.074335 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044884 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.074335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.036532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0802 % Double Excitation Contribution : 2.9198 % ||T1||/||T2|| : 5.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.343441 | | 6 2 | 1 1 | 13 | | -0.646180 | | 7 3 | 1 1 | 16 | | -0.646180 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.036111 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040473 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040473 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063864 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.882542 | | 6 2 | 1 1 | 13 | | 0.203282 | | 7 3 | 1 1 | 16 | | 0.203282 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.133999 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088060 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088060 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096986 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160824 4.376236 2 0.207860 5.656162 3 0.504877 13.738402 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159931 4.351940 2 0.205287 5.586150 3 0.503634 13.704586 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160009 4.354062 2 0.205521 5.592519 3 0.503747 13.707651 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160002 4.353870 2 0.205502 5.591983 3 0.503738 13.707398 Converged root to diff. 0.000009 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.582372756192143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5896 % Double Excitation Contribution : 3.4104 % ||T1||/||T2|| : 5.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.693613 | | 7 3 | 1 1 | 16 | | -0.693613 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040069 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.038322 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.038322 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040069 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044802 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073940 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044802 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9608 % Double Excitation Contribution : 3.0392 % ||T1||/||T2|| : 5.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.398585 | | 6 2 | 1 1 | 13 | | -0.629885 | | 7 3 | 1 1 | 16 | | -0.629885 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041738 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042024 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042024 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063822 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3120 % Double Excitation Contribution : 8.6880 % ||T1||/||T2|| : 3.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.864123 | | 6 2 | 1 1 | 13 | | 0.230887 | | 7 3 | 1 1 | 16 | | 0.230887 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134469 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090185 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090185 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.100232 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.100232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191115 Printed all double excitations greater than 0.058951 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= 0.205502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175332 4.771038 2 0.245252 6.673633 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= 0.245252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173668 4.725754 2 0.241373 6.568082 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= 0.241373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173834 4.730271 2 0.241765 6.578753 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= 0.241765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173818 4.729831 2 0.241730 6.577804 Converged root to diff. 0.000035 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.844380510990732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4766 % Double Excitation Contribution : 3.5234 % ||T1||/||T2|| : 5.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.693023 | | 7 3 | 1 1 | 16 | | -0.693023 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040168 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045480 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045480 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040168 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044498 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073144 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044498 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7250 % Double Excitation Contribution : 3.2750 % ||T1||/||T2|| : 5.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.476433 | | 6 2 | 1 1 | 13 | | -0.601700 | | 7 3 | 1 1 | 16 | | -0.601700 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.049922 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044353 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044353 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062752 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036194 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176594 4.805373 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176487 4.802464 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176491 4.802574 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.909619032702764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution : 3.5451 % ||T1||/||T2|| : 5.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.692905 | | 7 3 | 1 1 | 16 | | -0.692905 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040179 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046820 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046820 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040179 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044408 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.072957 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044408 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.072957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.323523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0483054813 1.3144590119 2 0.1062041992 2.8899632679 3 0.3137844370 8.5385088739 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.037804898301516 @@ 5 2 -108.979906180479659 @@ 5 3 -108.772325942648649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4814 % Double Excitation Contribution (+/-): 0.1235 % / 0.3951 % ||T1||/||T2|| : 13.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698132 | | 7 3 | 1 1 | 16 | | 0.698132 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015658 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4851 % Double Excitation Contribution (+/-): 0.0793 % / 0.4356 % ||T1||/||T2|| : 13.9006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702448 | | 7 3 | 1 1 | 16 | | 0.702448 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014919 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014919 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015308 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9005 % Double Excitation Contribution (+/-): 0.1459 % / 0.9536 % ||T1||/||T2|| : 9.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978720 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036145 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020972 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048375 1.316338 2 0.106511 2.898318 3 0.313918 8.542145 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048374 1.316317 2 0.106507 2.898206 3 0.313916 8.542098 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.772194032759799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4816 % Double Excitation Contribution (+/-): 0.1234 % / 0.3950 % ||T1||/||T2|| : 13.8533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698121 | | 7 3 | 1 1 | 16 | | 0.698121 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015663 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4849 % Double Excitation Contribution (+/-): 0.0792 % / 0.4359 % ||T1||/||T2|| : 13.8973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702442 | | 7 3 | 1 1 | 16 | | 0.702442 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014915 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014915 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015296 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9007 % Double Excitation Contribution (+/-): 0.1459 % / 0.9534 % ||T1||/||T2|| : 9.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978711 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036147 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020970 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= 0.106507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049591 1.349437 2 0.112166 3.052184 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= 0.112166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049564 1.348709 2 0.112034 3.048612 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= 0.112034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049565 1.348726 2 0.112038 3.048695 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.974072879555450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4848 % Double Excitation Contribution (+/-): 0.1226 % / 0.3926 % ||T1||/||T2|| : 13.8961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697882 | | 7 3 | 1 1 | 16 | | 0.697882 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015484 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4809 % Double Excitation Contribution (+/-): 0.0778 % / 0.4413 % ||T1||/||T2|| : 13.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702329 | | 7 3 | 1 1 | 16 | | 0.702329 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014877 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014877 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015243 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014409 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049881 1.357335 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049880 1.357297 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.036230627725573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4855 % Double Excitation Contribution (+/-): 0.1223 % / 0.3922 % ||T1||/||T2|| : 13.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697823 | | 7 3 | 1 1 | 16 | | 0.697823 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015448 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014346 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.599465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731308339 4.7111296408 2 0.3488839223 9.4936144542 3 0.5323756241 14.4866776515 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.912979545696217 @@ 6 2 -108.737226457339332 @@ 6 3 -108.553734755529931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9687 % Double Excitation Contribution : 5.0313 % ||T1||/||T2|| : 4.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.971475 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.118301 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064603 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0216 % Double Excitation Contribution : 3.9784 % ||T1||/||T2|| : 4.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.972142 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.085766 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045899 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4719 % Double Excitation Contribution : 65.5281 % ||T1||/||T2|| : 0.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.561616 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613694 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240044 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.410322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.117426 Printed all double excitations greater than 0.161899 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175897 4.786400 2 0.351790 9.572695 3 0.535957 14.584124 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175760 4.782661 2 0.351644 9.568720 3 0.535776 14.579198 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175766 4.782844 2 0.351651 9.568915 3 0.535786 14.579483 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.550324205790801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8940 % Double Excitation Contribution : 5.1060 % ||T1||/||T2|| : 4.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.971040 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120120 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.065808 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0338 % Double Excitation Contribution : 3.9662 % ||T1||/||T2|| : 4.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.972083 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084996 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045550 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1148 % Double Excitation Contribution : 64.8852 % ||T1||/||T2|| : 0.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.566734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.610038 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.236798 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.409884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.118515 Printed all double excitations greater than 0.161103 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181830 4.947853 2 0.358225 9.747810 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181646 4.942833 2 0.358023 9.742293 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181651 4.942984 2 0.358029 9.742460 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.728081535919799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7414 % Double Excitation Contribution : 5.2586 % ||T1||/||T2|| : 4.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.970128 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123838 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.068176 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0610 % Double Excitation Contribution : 3.9390 % ||T1||/||T2|| : 4.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.971945 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.083194 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044718 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039694 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186054 5.062792 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185960 5.060226 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.900150488460909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6513 % Double Excitation Contribution : 5.3487 % ||T1||/||T2|| : 4.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.969556 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126081 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069561 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194578 Printed all double excitations greater than 0.046254 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.611756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308657975 3.5610394962 2 0.3042966738 8.2803337051 3 0.5291262177 14.3982568046 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.955244582114602 @@ 6 2 -108.781813705814074 @@ 6 3 -108.556984161960798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1788 % / 0.8784 % ||T1||/||T2|| : 9.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.989097 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023333 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041115 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.0869 % / 0.7947 % ||T1||/||T2|| : 10.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984753 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030829 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024082 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021660 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8395 % Double Excitation Contribution (+/-): 10.9034 % / 73.2571 % ||T1||/||T2|| : 0.4338 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 | 14 | | -0.104439 | | 6 1 | 1 1 | 1 | | 0.374998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.598814 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.304214 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.564808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.079598 Printed all double excitations greater than 0.183478 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133960 3.645244 2 0.307291 8.361810 3 0.534284 14.538594 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133782 3.640403 2 0.307123 8.357231 3 0.533983 14.530417 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133793 3.640682 2 0.307132 8.357499 3 0.534001 14.530910 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.552109259323075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1771 % / 0.8891 % ||T1||/||T2|| : 9.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988952 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023683 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041727 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1215 % Double Excitation Contribution (+/-): 0.0868 % / 0.7917 % ||T1||/||T2|| : 10.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984667 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030596 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023908 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021459 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4444 % Double Excitation Contribution (+/-): 10.4591 % / 72.0965 % ||T1||/||T2|| : 0.4597 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 | 14 | | -0.104572 | | 6 1 | 1 1 | 1 | | 0.396324 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.588496 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.298023 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.567352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.083533 Printed all double excitations greater than 0.181720 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140249 3.816361 2 0.313633 8.534399 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140099 3.812289 2 0.313479 8.530203 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140103 3.812386 2 0.313483 8.530301 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.772627570119198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1729 % / 0.9092 % ||T1||/||T2|| : 9.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988631 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022319 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024360 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042842 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.0864 % / 0.7839 % ||T1||/||T2|| : 10.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984458 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030012 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023501 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021010 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018658 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143737 3.911270 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143671 3.909474 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.942439863560296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1701 % / 0.9181 % ||T1||/||T2|| : 9.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988445 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023392 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024696 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.599465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731308339 4.7111296408 2 0.3488839223 9.4936144542 3 0.5323756241 14.4866776515 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.912979545696217 @@ 7 2 -108.737226457339318 @@ 7 3 -108.553734755529931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9687 % Double Excitation Contribution : 5.0313 % ||T1||/||T2|| : 4.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.971475 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064603 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.118301 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0216 % Double Excitation Contribution : 3.9784 % ||T1||/||T2|| : 4.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.972142 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.085766 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045899 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4719 % Double Excitation Contribution : 65.5281 % ||T1||/||T2|| : 0.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.561616 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240044 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613694 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.410322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.117426 Printed all double excitations greater than 0.161899 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175897 4.786400 2 0.351790 9.572695 3 0.535957 14.584124 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175760 4.782661 2 0.351644 9.568720 3 0.535776 14.579198 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175766 4.782844 2 0.351651 9.568915 3 0.535786 14.579483 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.550324205790801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8940 % Double Excitation Contribution : 5.1060 % ||T1||/||T2|| : 4.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.971040 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.065808 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120120 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0338 % Double Excitation Contribution : 3.9662 % ||T1||/||T2|| : 4.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.972083 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084996 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045550 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1148 % Double Excitation Contribution : 64.8852 % ||T1||/||T2|| : 0.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.566734 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.236798 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.610038 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.409884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.118515 Printed all double excitations greater than 0.161103 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181830 4.947853 2 0.358225 9.747810 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181646 4.942833 2 0.358023 9.742293 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181651 4.942984 2 0.358029 9.742460 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.728081535919799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7414 % Double Excitation Contribution : 5.2586 % ||T1||/||T2|| : 4.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.970128 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.068176 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123838 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0610 % Double Excitation Contribution : 3.9390 % ||T1||/||T2|| : 4.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.971945 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.083194 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044718 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039694 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186054 5.062792 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185960 5.060226 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.900150488460909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6513 % Double Excitation Contribution : 5.3487 % ||T1||/||T2|| : 4.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.969556 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069561 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126081 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194578 Printed all double excitations greater than 0.046254 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.611756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308657975 3.5610394962 2 0.3042966738 8.2803337051 3 0.5291262177 14.3982568046 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.955244582114602 @@ 7 2 -108.781813705814074 @@ 7 3 -108.556984161960798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1788 % / 0.8784 % ||T1||/||T2|| : 9.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.989097 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041115 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023333 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.0869 % / 0.7947 % ||T1||/||T2|| : 10.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984753 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030829 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024082 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021660 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8395 % Double Excitation Contribution (+/-): 10.9034 % / 73.2571 % ||T1||/||T2|| : 0.4338 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 | 14 | | -0.104439 | | 7 1 | 1 1 | 1 | | 0.374998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.304214 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.598814 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.564808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.079598 Printed all double excitations greater than 0.183478 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133960 3.645244 2 0.307291 8.361810 3 0.534284 14.538594 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133782 3.640403 2 0.307123 8.357231 3 0.533983 14.530417 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133793 3.640682 2 0.307132 8.357499 3 0.534001 14.530910 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.552109259323075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1771 % / 0.8891 % ||T1||/||T2|| : 9.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988952 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041727 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023683 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1215 % Double Excitation Contribution (+/-): 0.0868 % / 0.7917 % ||T1||/||T2|| : 10.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984667 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030596 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023908 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021459 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4444 % Double Excitation Contribution (+/-): 10.4591 % / 72.0965 % ||T1||/||T2|| : 0.4597 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 | 14 | | -0.104572 | | 7 1 | 1 1 | 1 | | 0.396324 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.298023 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.588496 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.567352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.083533 Printed all double excitations greater than 0.181720 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140249 3.816361 2 0.313633 8.534399 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140099 3.812289 2 0.313479 8.530203 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140103 3.812386 2 0.313483 8.530301 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.772627570119198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1729 % / 0.9092 % ||T1||/||T2|| : 9.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988631 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042842 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024360 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022319 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.0864 % / 0.7839 % ||T1||/||T2|| : 10.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984458 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030012 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023501 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021010 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018658 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143737 3.911270 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143671 3.909474 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.942439863560296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1701 % / 0.9181 % ||T1||/||T2|| : 9.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988445 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043327 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024696 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.914202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904508248 2.4612921458 2 0.1159972034 3.1564444703 3 0.7418873117 20.1877806799 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.995659554829928 @@ 8 2 -108.970113176185293 @@ 8 3 -108.344223067905830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution : 1.6323 % ||T1||/||T2|| : 7.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700120 | | 7 2 | 1 1 | 3 | | -0.700118 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008872 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006118 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008872 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006118 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006079 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006079 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009437 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005791 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009437 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005791 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013551 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013551 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012017 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010026 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011114 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005349 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014247 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016121 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015712 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005385 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016121 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005385 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012017 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011114 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005349 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010027 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014247 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015712 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005877 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013528 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022281 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007906 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005239 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022281 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006538 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005885 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005327 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006633 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006007 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007906 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009192 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006202 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006487 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008058 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009206 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009206 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024384 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024384 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006487 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005272 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005322 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008058 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005877 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013528 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007906 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007906 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005240 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022281 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006007 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022281 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006538 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005885 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005327 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006633 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009192 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006202 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006487 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008058 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009206 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009206 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024384 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006487 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008058 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024384 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005272 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005322 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005412 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.020405 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019618 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014247 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007631 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011816 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007821 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006886 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006852 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012017 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019209 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006762 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007070 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008949 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012017 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005412 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014247 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.020405 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007631 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011816 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006886 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006852 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006762 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008949 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019618 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019209 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007070 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8814 % Double Excitation Contribution : 3.1186 % ||T1||/||T2|| : 5.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695107 | | 7 2 | 1 1 | 3 | | 0.695108 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044352 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074959 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044353 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6374 % Double Excitation Contribution : 99.3626 % ||T1||/||T2|| : 0.0801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.041790 | | 7 2 | 1 1 | 3 | | 0.041785 | | 8 1 | 1 2 | 2 | | 0.052551 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.689369 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.689599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.015967 Printed all double excitations greater than 0.199362 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117146 3.187701 2 0.140049 3.810921 3 0.767428 20.882791 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114015 3.102515 2 0.137187 3.733060 3 0.764209 20.795182 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114417 3.113442 2 0.137559 3.743160 3 0.764624 20.806479 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114370 3.112158 2 0.137513 3.741910 3 0.764571 20.805031 Converged root to diff. 0.000053 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.321539549749161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2783 % Double Excitation Contribution : 1.7217 % ||T1||/||T2|| : 7.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699591 | | 7 2 | 1 1 | 3 | | -0.699591 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009112 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006138 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009112 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006138 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006045 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006045 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010702 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006240 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010702 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006240 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013687 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013687 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012095 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016518 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.016660 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007278 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014328 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016397 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015879 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005336 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016397 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005336 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012095 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009876 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.016660 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007278 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016518 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009876 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014328 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015879 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005915 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013630 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022433 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008044 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005395 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005305 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022433 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006626 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005790 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006667 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006051 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008044 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009243 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006184 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006521 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008001 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009533 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009533 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024545 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024545 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006521 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005426 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005398 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008001 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008305 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005915 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013630 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005305 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008044 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008044 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005395 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022433 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006051 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022433 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006626 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005790 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006667 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009243 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006184 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006521 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008001 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009533 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009533 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024545 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006521 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008001 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024545 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005426 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005398 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008305 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018076 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019911 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014328 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007669 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011873 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007909 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006968 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006862 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012095 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005747 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008621 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019393 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006739 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007045 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009018 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012095 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014328 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008621 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005747 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018076 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007669 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011873 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006968 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006862 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006739 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009018 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019911 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019393 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007045 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.005249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7561 % Double Excitation Contribution : 3.2439 % ||T1||/||T2|| : 5.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694461 | | 7 2 | 1 1 | 3 | | 0.694461 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044799 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074708 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044799 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5996 % Double Excitation Contribution : 99.4004 % ||T1||/||T2|| : 0.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.038372 | | 7 2 | 1 1 | 3 | | 0.038369 | | 8 1 | 1 2 | 2 | | 0.054180 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.686900 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.015487 Printed all double excitations greater than 0.199400 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= 0.137513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157527 4.286537 2 0.177976 4.842977 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= 0.177976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155922 4.242849 2 0.176431 4.800933 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= 0.176431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155982 4.244498 2 0.176492 4.802599 Converged root to diff. -0.000061 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.909618121247789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9947 % Double Excitation Contribution : 2.0053 % ||T1||/||T2|| : 6.9905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698095 | | 7 2 | 1 1 | 3 | | -0.698095 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009732 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006104 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009732 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006104 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006032 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006032 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013211 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007092 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013211 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007092 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014005 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014005 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012176 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027062 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007539 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025632 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010268 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014400 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016801 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016076 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016801 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012176 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010087 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025632 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010268 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027062 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010087 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007539 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014400 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016076 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005965 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013777 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022630 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008280 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005677 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022630 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006707 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006689 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006116 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008280 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009313 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006119 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007879 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010099 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010099 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024739 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024739 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005710 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007879 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008401 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005965 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013777 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005677 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008280 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008280 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022630 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006116 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022630 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006707 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006689 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009313 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006119 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007879 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010099 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010099 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024739 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007879 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024739 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005710 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008401 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013296 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020207 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014400 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007700 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011882 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007989 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007124 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012176 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011845 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008773 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013275 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008690 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019482 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006044 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006684 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006986 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009133 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012176 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014400 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013275 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006044 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011845 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008690 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008773 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013296 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007700 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011882 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007124 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006684 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009133 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020207 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019482 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006986 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.005664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4548 % Double Excitation Contribution : 3.5452 % ||T1||/||T2|| : 5.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692905 | | 7 2 | 1 1 | 3 | | 0.692905 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044412 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072957 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044412 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156806 4.266914 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156775 4.266059 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.929335579484089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9875 % Double Excitation Contribution : 2.0125 % ||T1||/||T2|| : 6.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698058 | | 7 2 | 1 1 | 3 | | -0.698058 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009743 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006103 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009743 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006103 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006031 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006031 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013267 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007113 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013267 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007113 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014009 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014009 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012177 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027263 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007605 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025806 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010329 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014401 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016799 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016071 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016799 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012177 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010091 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025806 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010329 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027263 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010091 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007605 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014401 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016071 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005967 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013779 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022632 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008286 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005685 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022632 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006708 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006688 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006118 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008286 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009315 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006116 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007875 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010106 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010106 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024742 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024742 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005715 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007875 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008407 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005967 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013779 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005685 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008286 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008286 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022632 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006118 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022632 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006708 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006688 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009315 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006116 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007875 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010106 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010106 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024742 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007875 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024742 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005715 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008407 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013210 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020205 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014401 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007702 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011881 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007987 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007129 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012177 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012043 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008836 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013499 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008692 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019477 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006113 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006681 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006983 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009136 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012177 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014401 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013499 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006113 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012043 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008692 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008836 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013210 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007702 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011881 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007129 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006681 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009136 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020205 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019477 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006983 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005675 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.720289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0874716404 2.3802244139 2 0.1177754079 3.2048318759 3 0.6194325017 16.8556157966 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.998638739249273 @@ 8 2 -108.968334971694404 @@ 8 3 -108.466677877906633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4979 % Double Excitation Contribution (+/-): 0.0843 % / 0.4178 % ||T1||/||T2|| : 14.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702769 | | 7 2 | 1 1 | 3 | | 0.702769 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0132 % Double Excitation Contribution (+/-): 0.1003 % / 0.8864 % ||T1||/||T2|| : 10.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701841 | | 7 2 | 1 1 | 3 | | -0.701841 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024393 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038111 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024393 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0646 % Double Excitation Contribution (+/-): 0.4335 % / 98.5018 % ||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 | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.031104 | | 8 1 | 1 2 | 2 | | -0.096603 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692038 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.020636 Printed all double excitations greater than 0.198933 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093762 2.551407 2 0.124275 3.381695 3 0.624602 16.996286 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093478 2.543679 2 0.123979 3.373644 3 0.624348 16.989378 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093492 2.544054 2 0.123993 3.374030 3 0.624360 16.989712 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.461749930411344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4942 % Double Excitation Contribution (+/-): 0.0826 % / 0.4232 % ||T1||/||T2|| : 14.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702673 | | 7 2 | 1 1 | 3 | | 0.702673 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0142 % Double Excitation Contribution (+/-): 0.0986 % / 0.8872 % ||T1||/||T2|| : 10.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701767 | | 7 2 | 1 1 | 3 | | -0.701767 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024110 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037841 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024110 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0791 % Double Excitation Contribution (+/-): 0.4352 % / 98.4858 % ||T1||/||T2|| : 0.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.031463 | | 8 1 | 1 2 | 2 | | -0.097221 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691828 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.020776 Printed all double excitations greater than 0.198918 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= 0.123993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111748 3.040831 2 0.143476 3.904168 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= 0.143476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111280 3.028074 2 0.142962 3.890193 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= 0.142962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111292 3.028413 2 0.142975 3.890556 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.943135086506473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4817 % Double Excitation Contribution (+/-): 0.0780 % / 0.4403 % ||T1||/||T2|| : 13.8542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702347 | | 7 2 | 1 1 | 3 | | 0.702347 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015253 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0224 % Double Excitation Contribution (+/-): 0.0937 % / 0.8839 % ||T1||/||T2|| : 10.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701527 | | 7 2 | 1 1 | 3 | | -0.701527 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.023002 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.036709 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.023002 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.036709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112053 3.049120 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112035 3.048638 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.974074978327849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4810 % Double Excitation Contribution (+/-): 0.0778 % / 0.4411 % ||T1||/||T2|| : 13.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702332 | | 7 2 | 1 1 | 3 | | 0.702332 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015248 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014408 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6071819513 Total MP2 energy: -109.1393325986 Total CC2 energy: -109.1774219550 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6464186 | 17.58994 | 141872.474 | 84.59 | | ^1Ag | 2 | 0.7968651 | 21.68380 | 174891.673 | 33.50 | | ^1Ag | 3 | 0.8326053 | 22.65634 | 182735.742 | 35.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5885996 | 16.01661 | 129182.673 | 95.52 | | ^3Ag | 2 | 0.8372489 | 22.78270 | 183754.897 | 62.62 | | ^3Ag | 3 | 0.8409482 | 22.88336 | 184566.786 | 54.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4705274 | 12.80370 | 103268.819 | 79.49 | | ^1B3u | 2 | 0.9239207 | 25.14116 | 202777.152 | 67.44 | | ^1B3u | 3 | 0.9988251 | 27.17941 | 219216.769 | 4.32 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3990491 | 10.85868 | 87581.152 | 95.59 | | ^3B3u | 2 | 0.8918602 | 24.26875 | 195740.679 | 80.95 | | ^3B3u | 3 | 0.9926406 | 27.01112 | 217859.424 | 87.57 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4705276 | 12.80371 | 103268.865 | 79.49 | | ^1B2u | 2 | 0.9239208 | 25.14116 | 202777.176 | 67.44 | | ^1B2u | 3 | 0.9988250 | 27.17941 | 219216.755 | 4.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3990497 | 10.85869 | 87581.287 | 95.59 | | ^3B2u | 2 | 0.8918609 | 24.26877 | 195740.834 | 80.95 | | ^3B2u | 3 | 0.9926402 | 27.01111 | 217859.337 | 87.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8326044 | 22.65632 | 182735.552 | 22.06 | | ^1B1g | 2 | 0.8398201 | 22.85267 | 184319.212 | 21.22 | | ^1B1g | 3 | 0.9085493 | 24.72288 | 199403.521 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8388488 | 22.82624 | 184106.035 | 51.70 | | ^3B1g | 2 | 0.8409478 | 22.88335 | 184566.710 | 54.48 | | ^3B1g | 3 | 0.9085484 | 24.72286 | 199403.313 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2809095 | 7.64394 | 61652.498 | 97.37 | | ^1B1u | 2 | 0.3652341 | 9.93853 | 80159.619 | 96.34 | | ^1B1u | 3 | 0.5567638 | 15.15031 | 122195.529 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1532469 | 4.17006 | 33633.800 | 99.43 | | ^3B1u | 2 | 0.2043633 | 5.56101 | 44852.556 | 99.40 | | ^3B1u | 3 | 0.3744101 | 10.18822 | 82173.524 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 | | ^1B2g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 | | ^1B2g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 | | ^3B2g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 | | ^3B2g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 | | ^1B3g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 | | ^1B3g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 | | ^3B3g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 | | ^3B3g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2501220 | 6.80617 | 54895.441 | 97.95 | | ^1Au | 2 | 0.2809094 | 7.64393 | 61652.484 | 97.37 | | ^1Au | 3 | 1.1183483 | 30.43181 | 245449.077 | 88.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2043549 | 5.56078 | 44850.711 | 99.40 | | ^3Au | 2 | 0.2445011 | 6.65321 | 53661.782 | 99.19 | | ^3Au | 3 | 1.1127152 | 30.27852 | 244212.763 | 96.80 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5310033956 2 ^1Ag -108.3805568505 3 ^1Ag -108.3448166425 1 ^3Ag -108.5888223808 2 ^3Ag -108.3401730323 3 ^3Ag -108.3364737916 1 ^1B3u -108.7068945919 2 ^1B3u -108.2535012615 3 ^1B3u -108.1785968554 1 ^3B3u -108.7783728633 2 ^3B3u -108.2855617893 3 ^3B3u -108.1847813727 1 ^1B2u -108.7068943807 2 ^1B2u -108.2535011517 3 ^1B2u -108.1785969148 1 ^3B2u -108.7783722445 2 ^3B2u -108.2855610841 3 ^3B2u -108.1847817704 1 ^1B1g -108.3448175095 2 ^1B1g -108.3376018258 3 ^1B1g -108.2688726528 1 ^3B1g -108.3385731319 2 ^3B1g -108.3364741406 3 ^3B1g -108.2688736006 1 ^1B1u -108.8965125024 2 ^1B1u -108.8121878538 3 ^1B1u -108.6206581548 1 ^3B1u -109.0241750837 2 ^3B1u -108.9730586716 3 ^3B1u -108.8030118289 1 ^1B2g -108.9338074508 2 ^1B2g -108.7185645548 3 ^1B2g -108.4631959352 1 ^3B2g -108.9721292603 2 ^3B2g -108.7680215823 3 ^3B2g -108.4848731850 1 ^1B3g -108.9338074508 2 ^1B3g -108.7185645548 3 ^1B3g -108.4631959352 1 ^3B3g -108.9721292603 2 ^3B3g -108.7680215823 3 ^3B3g -108.4848731850 1 ^1Au -108.9272999210 2 ^1Au -108.8965125672 3 ^1Au -108.0590736624 1 ^3Au -108.9730670753 2 ^3Au -108.9329208837 3 ^3Au -108.0647067220 Total SCF energy: -108.6071819513 Total RSTAR energy: -109.1774219550 Total CCSD energy: -109.0447060160 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2668760 | 7.26206 | 58572.505 | 0.55 | | ^1Ag | 2 | 0.3343439 | 9.09796 | 73380.004 | 0.00 | | ^1Ag | 3 | 0.4106975 | 11.17565 | 90137.676 | 0.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2658136 | 7.23316 | 58339.335 | 0.09 | | ^3Ag | 2 | 0.4548734 | 12.37773 | 99833.171 | 2.77 | | ^3Ag | 3 | 0.4632688 | 12.60619 | 101675.753 | 5.91 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3612481 | 9.83006 | 79284.791 | 20.85 | | ^1B3u | 2 | 0.4654202 | 12.66473 | 102147.935 | 10.35 | | ^1B3u | 3 | 0.5033624 | 13.69719 | 110475.269 | 55.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3346834 | 9.10720 | 73454.508 | 1.05 | | ^3B3u | 2 | 0.3650373 | 9.93317 | 80116.433 | 77.64 | | ^3B3u | 3 | 0.3926333 | 10.68410 | 86173.044 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3612481 | 9.83006 | 79284.789 | 20.85 | | ^1B2u | 2 | 0.4654202 | 12.66473 | 102147.934 | 10.35 | | ^1B2u | 3 | 0.5033628 | 13.69720 | 110475.359 | 55.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3346834 | 9.10720 | 73454.510 | 1.05 | | ^3B2u | 2 | 0.3650372 | 9.93317 | 80116.395 | 77.64 | | ^3B2u | 3 | 0.4154574 | 11.30517 | 91182.355 | 67.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3343440 | 9.09796 | 73380.019 | 0.00 | | ^1B1g | 2 | 0.4106975 | 11.17565 | 90137.684 | 0.10 | | ^1B1g | 3 | 0.4115843 | 11.19978 | 90332.314 | 1.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2658136 | 7.23316 | 58339.340 | 0.09 | | ^3B1g | 2 | 0.3262650 | 8.87812 | 71606.896 | 0.29 | | ^3B1g | 3 | 0.4332632 | 11.78969 | 95090.290 | 3.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2077727 | 5.65378 | 45600.834 | 95.66 | | ^1B1u | 2 | 0.3205914 | 8.72374 | 70361.673 | 95.71 | | ^1B1u | 3 | 0.6332402 | 17.23134 | 138980.155 | 89.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0432968 | 1.17817 | 9502.556 | 99.52 | | ^3B1u | 2 | 0.1233473 | 3.35645 | 27071.607 | 99.42 | | ^3B1u | 3 | 0.3235226 | 8.80350 | 71005.004 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 | | ^1B2g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 | | ^1B2g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 | | ^3B2g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 | | ^3B2g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 | | ^1B3g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 | | ^1B3g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 | | ^3B3g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 | | ^3B3g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1851451 | 5.03805 | 40634.654 | 97.21 | | ^1Au | 2 | 0.2077728 | 5.65379 | 45600.860 | 95.66 | | ^1Au | 3 | 0.9142019 | 24.87670 | 200644.133 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1233466 | 3.35643 | 27071.455 | 99.42 | | ^3Au | 2 | 0.1629734 | 4.43473 | 35768.533 | 99.02 | | ^3Au | 3 | 0.7202895 | 19.60007 | 158085.268 | 1.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7778300456 2 ^1Ag -108.7103621127 3 ^1Ag -108.6340085392 1 ^3Ag -108.7788924470 2 ^3Ag -108.5898326144 3 ^3Ag -108.5814371932 1 ^1B3u -108.6834579238 2 ^1B3u -108.5792857733 3 ^1B3u -108.5413436478 1 ^3B3u -108.7100226492 2 ^3B3u -108.6796686858 3 ^3B3u -108.6520727319 1 ^1B2u -108.6834579332 2 ^1B2u -108.5792857812 3 ^1B2u -108.5413432379 1 ^3B2u -108.7100226382 2 ^3B2u -108.6796688597 3 ^3B2u -108.6292486336 1 ^1B1g -108.7103620433 2 ^1B1g -108.6340085030 3 ^1B1g -108.6331217035 1 ^3B1g -108.7788924232 2 ^3B1g -108.7184409905 3 ^3B1g -108.6114427722 1 ^1B1u -108.8369333244 2 ^1B1u -108.7241146402 3 ^1B1u -108.4114658283 1 ^3B1u -109.0014091835 2 ^3B1u -108.9213586977 3 ^3B1u -108.7211834090 1 ^1B2g -108.8436805420 2 ^1B2g -108.6612176189 3 ^1B2g -108.4452406147 1 ^3B2g -108.8906573241 2 ^3B2g -108.7138792455 3 ^3B2g -108.4329495610 1 ^1B3g -108.8436805420 2 ^1B3g -108.6612176189 3 ^1B3g -108.4452406147 1 ^3B3g -108.8906573241 2 ^3B3g -108.7138792455 3 ^3B3g -108.4329495610 1 ^1Au -108.8595609078 2 ^1Au -108.8369332061 3 ^1Au -108.1305040730 1 ^3Au -108.9213593884 2 ^3Au -108.8817325885 3 ^3Au -108.3244165296 Total SCF energy: -108.6071819513 Total RSTAR energy: -109.0447060160 Total CC3 energy: -109.0861103796 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2189782 | 5.95870 | 48060.151 | 0.42 | | ^1Ag | 2 | 0.2946222 | 8.01708 | 64662.089 | 0.00 | | ^1Ag | 3 | 0.3516713 | 9.56946 | 77182.935 | 0.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2215425 | 6.02848 | 48622.963 | 0.09 | | ^3Ag | 2 | 0.3917725 | 10.66067 | 85984.120 | 1.24 | | ^3Ag | 3 | 0.3965245 | 10.78998 | 87027.076 | 4.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 | | ^1B3u | 2 | 0.3541008 | 9.63557 | 77716.132 | 0.01 | | ^1B3u | 3 | 0.3990184 | 10.85784 | 87574.415 | 1.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2658028 | 7.23286 | 58336.980 | 1.54 | | ^3B3u | 2 | 0.3054776 | 8.31247 | 67044.588 | 27.35 | | ^3B3u | 3 | 0.3284394 | 8.93729 | 72084.118 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 | | ^1B2u | 2 | 0.3541008 | 9.63557 | 77716.133 | 0.01 | | ^1B2u | 3 | 0.3990182 | 10.85784 | 87574.378 | 1.75 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2658028 | 7.23286 | 58336.982 | 1.54 | | ^3B2u | 2 | 0.3054773 | 8.31246 | 67044.516 | 27.35 | | ^3B2u | 3 | 0.3284400 | 8.93731 | 72084.256 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2946207 | 8.01704 | 64661.775 | 0.00 | | ^1B1g | 2 | 0.3516708 | 9.56945 | 77182.816 | 0.18 | | ^1B1g | 3 | 0.3639251 | 9.90291 | 79872.327 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2215424 | 6.02848 | 48622.943 | 0.09 | | ^3B1g | 2 | 0.2731396 | 7.43251 | 59947.205 | 0.25 | | ^3B1g | 3 | 0.3787540 | 10.30642 | 83126.899 | 1.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1764913 | 4.80257 | 38735.373 | 96.45 | | ^1B1u | 2 | 0.2417299 | 6.57780 | 53053.573 | 96.72 | | ^1B1u | 3 | 0.5037376 | 13.70740 | 110557.628 | 91.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0498798 | 1.35730 | 10947.340 | 99.49 | | ^3B1u | 2 | 0.1120375 | 3.04870 | 24589.389 | 99.48 | | ^3B1u | 3 | 0.3139163 | 8.54210 | 68896.674 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 | | ^1B2g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 | | ^1B2g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 | | ^3B2g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 | | ^3B2g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 | | ^1B3g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 | | ^1B3g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 | | ^3B3g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 | | ^3B3g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1567748 | 4.26606 | 34408.091 | 97.99 | | ^1Au | 2 | 0.1764923 | 4.80260 | 38735.573 | 96.45 | | ^1Au | 3 | 0.7645708 | 20.80503 | 167803.899 | 0.60 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1120354 | 3.04864 | 24588.928 | 99.48 | | ^3Au | 2 | 0.1429753 | 3.89056 | 31379.449 | 99.02 | | ^3Au | 3 | 0.6243604 | 16.98971 | 137031.278 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8671322152 2 ^1Ag -108.7914882212 3 ^1Ag -108.7344390471 1 ^3Ag -108.8645678560 2 ^3Ag -108.6943379008 3 ^3Ag -108.6895858396 1 ^1B3u -108.7886727566 2 ^1B3u -108.7320096227 3 ^1B3u -108.6870919836 1 ^3B3u -108.8203075369 2 ^3B3u -108.7806327559 3 ^3B3u -108.7576709704 1 ^1B2u -108.7886727564 2 ^1B2u -108.7320096200 3 ^1B2u -108.6870921509 1 ^3B2u -108.8203075308 2 ^3B2u -108.7806330847 3 ^3B2u -108.7576703389 1 ^1B1g -108.7914896528 2 ^1B1g -108.7344395931 3 ^1B1g -108.7221852790 1 ^3B1g -108.8645679476 2 ^3B1g -108.8129708132 3 ^3B1g -108.7073563553 1 ^1B1u -108.9096190327 2 ^1B1u -108.8443805110 3 ^1B1u -108.5823727562 1 ^3B1u -109.0362306277 2 ^3B1u -108.9740728796 3 ^3B1u -108.7721940328 1 ^1B2g -108.9001504885 2 ^1B2g -108.7280815359 3 ^1B2g -108.5503242058 1 ^3B2g -108.9424398636 2 ^3B2g -108.7726275701 3 ^3B2g -108.5521092593 1 ^1B3g -108.9001504885 2 ^1B3g -108.7280815359 3 ^1B3g -108.5503242058 1 ^3B3g -108.9424398636 2 ^3B3g -108.7726275701 3 ^3B3g -108.5521092593 1 ^1Au -108.9293355795 2 ^1Au -108.9096181212 3 ^1Au -108.3215395497 1 ^3Au -108.9740749783 2 ^3Au -108.9431350865 3 ^3Au -108.4617499304 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1549.712 297.459 Date and time (Linux) : Wed Oct 9 09:17:59 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 50 seconds Total wall time used in DALTON: 4 minutes 58 seconds Date and time (Linux) : Wed Oct 9 09:17:59 2019 Host name : nazare077.cluster