************************************************************************ *************** 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 09:16:24 2019 Host name : nazare089.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 3.400 ******************************************************************* *********** 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 1.70000000 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 1.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 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: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.664883 0.000000 1.000000 0.000000 IC 22.664883 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22297.89 MHz ( 0.743777 cm-1) @ Nuclear repulsion energy : 14.411764705882 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: 0.06 seconds Total wall time used in HERMIT: 0.04 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 -15.668244 -1.118957 -0.549745 Huckel EHT eigenvalues for symmetry : 2 -0.561167 Huckel EHT eigenvalues for symmetry : 3 -0.561167 Huckel EHT eigenvalues for symmetry : 5 -15.668496 -0.889778 -0.382379 Huckel EHT eigenvalues for symmetry : 6 -0.456233 Huckel EHT eigenvalues for symmetry : 7 -0.456233 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:16:24 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -108.387890270 1.11D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011304 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.449515403 1.49D-01 -6.16D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012665 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.451784286 4.96D-02 -2.27D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012525 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.452092717 7.09D-03 -3.08D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012169 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.452098819 1.55D-03 -6.10D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012199 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.452099104 2.65D-04 -2.85D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012181 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.452099111 2.11D-05 -6.50D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012183 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.452099111 1.29D-06 -5.22D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012183 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.452099111 2.24D-07 -1.28D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.452099110809 2.24D-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 -15.81608502 -1.13518682 -0.51463166 0.84292831 1.08013017 1.81289735 1.95286137 3.65160622 2 B3u -0.42714465 0.89360660 1.80566748 3 B2u -0.42714465 0.89360660 1.80566748 4 B1g 1.95286137 5 B1u -15.81567273 -0.94161391 0.11527885 0.85964446 1.25087003 2.02920496 2.86059984 3.95749159 6 B2g -0.05377962 0.99328666 2.26483897 7 B3g -0.05377962 0.99328666 2.26483897 8 Au 2.02920496 E(LUMO) : -0.05377962 au (symmetry 6) - E(HOMO) : -0.42714465 au (symmetry 3) ------------------------------------------ gap : 0.37336503 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.452099110809 @ Nuclear repulsion: 14.411764705882 @ Electronic energy: -122.863863816692 @ Final gradient norm: 0.000000223538 Date and time (Linux) : Wed Oct 9 09:16:24 2019 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7069 0.0040 0.0078 -0.3856 0.1304 0.0674 -0.0000 2 N :s -0.0005 0.6935 0.1868 -1.6765 0.5576 0.4432 -0.0000 3 N :s 0.0018 -0.0583 0.0376 2.1960 -0.5762 -0.2684 0.0000 4 N :pz -0.0012 -0.0849 0.6405 -0.2925 -1.0179 -0.3381 0.0000 5 N :pz 0.0008 0.0076 -0.0009 0.4047 1.1347 0.2770 -0.0000 6 N :dxx -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 -0.3520 7 N :dyy -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 0.3520 8 N :dzz -0.0004 0.0080 -0.0193 -0.1341 0.1436 -0.3925 -0.0000 Orbital 8 1 N :s 0.1994 2 N :s 2.1048 3 N :s -0.2348 4 N :pz 0.0598 5 N :pz -0.0590 6 N :dxx -0.5680 7 N :dyy -0.5680 8 N :dzz -0.4766 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6064 -1.0569 -0.0407 2 N :px 0.0701 1.1274 0.1112 3 N :dxz -0.0208 -0.0143 0.6846 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6064 -1.0569 -0.0407 2 N :py 0.0701 1.1274 0.1112 3 N :dyz -0.0208 -0.0143 0.6846 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0120 -0.0066 -0.1725 0.5213 0.0000 0.2752 2 N :s -0.0003 0.7699 -0.2893 -0.8029 2.0174 0.0000 0.9049 3 N :s 0.0003 -0.0327 -0.1535 0.7876 -3.4538 0.0000 -1.9364 4 N :pz -0.0009 0.1304 0.7038 -0.8829 -0.4671 0.0000 -0.1305 5 N :pz 0.0014 -0.0187 0.2706 1.2945 1.4680 -0.0000 1.0357 6 N :dxx -0.0003 -0.0008 -0.0040 -0.0473 0.0901 -0.3551 0.3139 7 N :dyy -0.0003 -0.0008 -0.0040 -0.0473 0.0901 0.3551 0.3139 8 N :dzz -0.0004 -0.0040 0.0109 -0.0651 0.1563 -0.0000 -0.4478 Orbital 8 1 N :s 0.1197 2 N :s 1.8830 3 N :s 0.5639 4 N :pz 0.0765 5 N :pz -0.4028 6 N :dxx -0.5880 7 N :dyy -0.5880 8 N :dzz -0.5674 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6628 -1.0432 0.1210 2 N :px 0.1148 1.3672 -0.2501 3 N :dxz 0.0080 0.0415 0.7416 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6628 -1.0432 0.1210 2 N :py 0.1148 1.3672 -0.2501 3 N :dyz 0.0080 0.0415 0.7416 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7103 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:16:24 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8161 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8157 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 : -109.1320722641654015 Iter. 1: Coupled cluster CC2 energy : -109.1272329504242293 Iter. 2: Coupled cluster CC2 energy : -109.1813865001497703 Iter. 3: Coupled cluster CC2 energy : -109.2008625529145718 Iter. 4: Coupled cluster CC2 energy : -109.2017152852430115 Iter. 5: Coupled cluster CC2 energy : -109.2020877016414602 Iter. 6: Coupled cluster CC2 energy : -109.2020411432342115 Iter. 7: Coupled cluster CC2 energy : -109.2020405359922961 Iter. 8: Coupled cluster CC2 energy : -109.2020444080205408 Iter. 9: Coupled cluster CC2 energy : -109.2020433818675542 Iter. 10: Coupled cluster CC2 energy : -109.2020437313460093 Iter. 11: Coupled cluster CC2 energy : -109.2020436457170121 Iter. 12: Coupled cluster CC2 energy : -109.2020436432041350 CC2 energy converged to within 0.10D-07 is -109.202043643204 Final 2-norm of the CC vector function: 1.10722433D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4520991108 Total MP2 energy: -109.1320722642 Total CC2 energy: -109.2020436432 +--------------------------------------------+ ! 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.977 Start vector guessed from diagonal ... selected element no.531 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 0.5687181252 15.4756074129 2 0.6642801347 18.0759819691 3 0.6976567083 18.9842047373 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.633325517969510 @@ 1 2 -108.537763508477113 @@ 1 3 -108.504386934864044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5937 % Double Excitation Contribution : 23.4063 % ||T1||/||T2|| : 1.8090 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 | | -0.862653 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.137517 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.145416 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.154497 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.227734 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.154497 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.227736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.175036 Printed all double excitations greater than 0.096760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8431 % Double Excitation Contribution : 79.1569 % ||T1||/||T2|| : 0.5131 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 | | 0.299688 | | 3 3 | 1 1 | 13 | | 0.299685 | | 5 5 | 1 1 | 15 | | -0.144815 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.390098 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.676673 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.390097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.091309 Printed all double excitations greater than 0.177940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0184 % Double Excitation Contribution : 82.9816 % ||T1||/||T2|| : 0.4529 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 | | 0.289797 | | 3 3 | 1 1 | 13 | | -0.289781 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.631836 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.631802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.082507 Printed all double excitations greater than 0.182189 -------------------------- 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 0.5175807806 14.0840894800 2 0.7054354591 19.1958753132 3 0.7069668114 19.2375455285 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.684462862627029 @@ 1 2 -108.496608184091869 @@ 1 3 -108.495076831810110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3520 % Double Excitation Contribution (+/-): 2.2074 % / 4.4406 % ||T1||/||T2|| : 3.7473 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 | | 0.957718 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.054472 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.080490 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.081056 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.102007 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.054472 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.080490 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.081056 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.102007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0323 % Double Excitation Contribution (+/-): 0.6667 % / 71.3010 % ||T1||/||T2|| : 0.6241 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 | | 0.371891 | | 3 3 | 1 1 | 13 | | -0.371891 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.835432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.105891 Printed all double excitations greater than 0.169668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3309 % Double Excitation Contribution (+/-): 68.8153 % / 0.8538 % ||T1||/||T2|| : 0.6598 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 | | 0.383315 | | 3 3 | 1 1 | 13 | | 0.383315 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.823747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.110147 Printed all double excitations greater than 0.166936 ******************************************************************************* -------------------------- 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.446 Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690107915 12.7624328463 2 0.8199729061 22.3125977892 3 0.8339274020 22.6923189378 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.733032851697160 @@ 2 2 -108.382070737120500 @@ 2 3 -108.368116241251229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1766 % Double Excitation Contribution : 29.8234 % ||T1||/||T2|| : 1.5340 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 | | -0.821868 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.159578 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159479 | | 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117632 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.305018 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254745 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.210264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.167543 Printed all double excitations greater than 0.109222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9928 % Double Excitation Contribution : 62.0072 % ||T1||/||T2|| : 0.7828 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 | | 0.484345 | | 6 5 | 1 1 | 11 | | -0.376364 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.406744 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466628 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.250655 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.310540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.123277 Printed all double excitations greater than 0.157489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.011003 | | 4 3 | 1 1 | 10 | | -0.010993 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499804 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499833 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500175 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499918 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003111 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.449 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 0.4181001854 11.3770847825 2 0.7898096742 21.4918144965 3 0.8339248252 22.6922488219 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.783943457828755 @@ 2 2 -108.412233969035483 @@ 2 3 -108.368118817962738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8872 % Double Excitation Contribution (+/-): 1.7818 % / 5.3310 % ||T1||/||T2|| : 3.6138 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 | | 0.955879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.058247 | | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.086067 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077715 | | 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064342 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097417 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.095074 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.118803 | | 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.059508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6779 % Double Excitation Contribution (+/-): 10.2326 % / 33.0895 % ||T1||/||T2|| : 1.1438 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 | | 0.651399 | | 6 5 | 1 1 | 11 | | -0.364149 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.465903 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.312468 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.282159 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.131659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.150569 Printed all double excitations greater than 0.131639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1075 % Double Excitation Contribution (+/-): 0.0499 % / 99.8426 % ||T1||/||T2|| : 0.0328 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 | | -0.008836 | | 1 2 | 4 1 | 8 | | -0.017828 | | 4 3 | 1 1 | 10 | | -0.025598 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.520219 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.552123 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.272279 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.590601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.006556 Printed all double excitations greater than 0.199893 ******************************************************************************* -------------------------- 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.788 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 0.4690112789 12.7624461090 2 0.8199731534 22.3126045185 3 0.8339273922 22.6923186714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.733032364302744 @@ 3 2 -108.382070489824940 @@ 3 3 -108.368116251040036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1766 % Double Excitation Contribution : 29.8234 % ||T1||/||T2|| : 1.5340 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 | | -0.821869 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.210264 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159480 | | 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117630 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254745 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.159576 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.305018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.167543 Printed all double excitations greater than 0.109222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9935 % Double Excitation Contribution : 62.0065 % ||T1||/||T2|| : 0.7828 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 | | 0.484349 | | 7 5 | 1 1 | 11 | | -0.376370 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466632 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.406742 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.310547 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.250657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.123278 Printed all double excitations greater than 0.157488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.010996 | | 4 2 | 1 1 | 5 | | -0.010997 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499932 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499929 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499963 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.499906 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003110 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- 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.*** 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 0.4180998128 11.3770746454 2 0.7898097145 21.4918155943 3 0.8339216688 22.6921629315 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.783943830361537 @@ 3 2 -108.412233928694846 @@ 3 3 -108.368121974374617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8873 % Double Excitation Contribution (+/-): 1.7818 % / 5.3310 % ||T1||/||T2|| : 3.6138 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 | | 0.955879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.059506 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077710 | | 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064341 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.118803 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.086072 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.097417 | | 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.058248 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.095074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6780 % Double Excitation Contribution (+/-): 10.2326 % / 33.0894 % ||T1||/||T2|| : 1.1438 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 | | -0.651399 | | 7 5 | 1 1 | 11 | | 0.364149 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.282159 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.465903 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.312468 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.131665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.150570 Printed all double excitations greater than 0.131639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1005 % Double Excitation Contribution (+/-): 0.0002 % / 99.8992 % ||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 | 4 1 | 9 | | -0.022423 | | 4 2 | 1 1 | 5 | | 0.022419 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499688 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499726 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499665 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.499902 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.006342 Printed all double excitations greater than 0.199899 ******************************************************************************* -------------------------- 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.669 Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.600 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6976571549 18.9842168878 2 0.7028611511 19.1258248284 3 0.7467296875 20.3195484272 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.504386488340074 @@ 4 2 -108.499182492120454 @@ 4 3 -108.455313955716065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4429 % Double Excitation Contribution : 90.5571 % ||T1||/||T2|| : 0.3229 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 | | 0.215870 | | 3 2 | 1 1 | 3 | | 0.215853 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.439378 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.501870 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.501901 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.439409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.061458 Printed all double excitations greater than 0.190323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7675 % Double Excitation Contribution : 91.2325 % ||T1||/||T2|| : 0.3100 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 | | -0.207941 | | 3 2 | 1 1 | 3 | | 0.207953 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.473875 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.473877 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.473843 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.473845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.059220 Printed all double excitations greater than 0.191031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3195 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 | 0.523849 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464851 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.474363 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533362 | +=============================================================================+ 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 0.7022031137 19.1079187209 2 0.7054352603 19.1958699032 3 0.7467283605 20.3195123185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.499840529483947 @@ 4 2 -108.496608382907581 @@ 4 3 -108.455315282686684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7839 % Double Excitation Contribution (+/-): 0.6563 % / 71.5598 % ||T1||/||T2|| : 0.6203 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 | | -0.370237 | | 3 2 | 1 1 | 3 | | 0.370217 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356342 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474497 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474520 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.105421 Printed all double excitations greater than 0.169960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0325 % Double Excitation Contribution (+/-): 0.6669 % / 71.3005 % ||T1||/||T2|| : 0.6241 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 | | -0.371892 | | 3 2 | 1 1 | 3 | | -0.371893 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.385736 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.449697 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.449695 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.385734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.105892 Printed all double excitations greater than 0.169667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 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 | | 0.000486 | | 2 3 | 2 1 | 6 | | 0.001343 | | 3 2 | 1 1 | 3 | | -0.000485 | | 3 2 | 2 1 | 4 | | -0.001339 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.556850 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.432530 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.435166 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.559877 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000403 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 0.3273211358 8.9068611864 2 0.3631424171 9.8816078346 3 0.4301460270 11.7048688064 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.874722507401870 @@ 5 2 -108.838901226104625 @@ 5 3 -108.771897616228145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9457 % Double Excitation Contribution : 3.0543 % ||T1||/||T2|| : 5.6339 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 | | -0.694112 | | 7 3 | 1 1 | 16 | | 0.694112 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039376 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052552 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.038370 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.038370 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.052552 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039376 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.054568 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1250 % Double Excitation Contribution : 4.8750 % ||T1||/||T2|| : 4.4173 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 | | 0.746318 | | 6 2 | 1 1 | 13 | | -0.436234 | | 7 3 | 1 1 | 16 | | -0.436234 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088775 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082353 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8309 % Double Excitation Contribution : 7.1691 % ||T1||/||T2|| : 3.5984 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 | | 0.194539 | | 5 1 | 1 2 | 7 | | 0.936322 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131185 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117103 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192698 Printed all double excitations greater than 0.053550 ******************************************************************************* -------------------------- 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 0.1844897666 5.0202219204 2 0.2426949437 6.6040653582 3 0.3216583132 8.7527679442 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017553876652954 @@ 5 2 -108.959348699526885 @@ 5 3 -108.880385330027408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3203 % Double Excitation Contribution (+/-): 0.2459 % / 0.4338 % ||T1||/||T2|| : 12.0884 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 | | 0.686640 | | 7 3 | 1 1 | 16 | | 0.686640 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019827 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017655 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.019402 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017655 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019827 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.019402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2992 % Double Excitation Contribution (+/-): 0.1840 % / 0.5168 % ||T1||/||T2|| : 11.9032 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 | | 0.700894 | | 7 3 | 1 1 | 16 | | -0.700894 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.020850 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.022097 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017931 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.022097 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.020850 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.017931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5709 % Double Excitation Contribution (+/-): 0.4741 % / 0.9550 % ||T1||/||T2|| : 8.3050 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 | | 0.965513 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043139 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043139 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.035845 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.035845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023909 ******************************************************************************* -------------------------- 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 0.2797653453 7.6128023000 2 0.4129713512 11.2375221065 3 0.6357245680 17.2989454720 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.922278297888880 @@ 6 2 -108.789072291957154 @@ 6 3 -108.566319075189568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6557 % Double Excitation Contribution : 6.3443 % ||T1||/||T2|| : 3.8422 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 | | 0.954714 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131502 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054876 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058202 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution : 3.0127 % ||T1||/||T2|| : 5.6738 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 | | 0.978411 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 | | 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.039891 | | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.043909 | | 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.042189 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043915 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.043616 | | 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.035912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8580 % Double Excitation Contribution : 22.1420 % ||T1||/||T2|| : 1.8752 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 | | 0.822315 | | 6 1 | 1 2 | 4 | | -0.277998 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.321902 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.229662 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.176474 Printed all double excitations greater than 0.094111 ******************************************************************************* -------------------------- 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 0.2414585833 6.5704222820 2 0.3667453108 9.9796475605 3 0.6214072694 16.9093519586 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960585059864812 @@ 6 2 -108.835298332362456 @@ 6 3 -108.580636373799010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2850 % Double Excitation Contribution (+/-): 0.5360 % / 1.1790 % ||T1||/||T2|| : 7.5703 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 | | 0.972777 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040853 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026889 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032792 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052791 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.2162 % / 0.6795 % ||T1||/||T2|| : 10.5189 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 | | 0.983316 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 2 1 2 | 15 4 | (-) 84 | 0.020415 | | 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.020735 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019175 | | 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.021025 | | 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.021443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0075 % Double Excitation Contribution (+/-): 1.0001 % / 3.9924 % ||T1||/||T2|| : 4.3624 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 | | 0.930363 | | 6 1 | 1 2 | 4 | | -0.244775 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.074027 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.125430 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.072640 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044688 ******************************************************************************* -------------------------- 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 0.2797653453 7.6128023000 2 0.4129713512 11.2375221065 3 0.6357245680 17.2989454720 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.922278297888880 @@ 7 2 -108.789072291957154 @@ 7 3 -108.566319075189568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6557 % Double Excitation Contribution : 6.3443 % ||T1||/||T2|| : 3.8422 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 | | 0.954714 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109615 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058202 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054876 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution : 3.0127 % ||T1||/||T2|| : 5.6738 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 | | 0.978411 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 | | 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.039891 | | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.043616 | | 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.035912 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.043909 | | 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.042189 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8580 % Double Excitation Contribution : 22.1420 % ||T1||/||T2|| : 1.8752 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 | | 0.822315 | | 7 1 | 1 2 | 4 | | -0.277998 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.229662 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.321902 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.176474 Printed all double excitations greater than 0.094111 ******************************************************************************* -------------------------- 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 0.2414585833 6.5704222820 2 0.3667453108 9.9796475605 3 0.6214072694 16.9093519586 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960585059864812 @@ 7 2 -108.835298332362456 @@ 7 3 -108.580636373799010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2850 % Double Excitation Contribution (+/-): 0.5360 % / 1.1790 % ||T1||/||T2|| : 7.5703 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 | | 0.972777 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041352 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052791 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032792 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026889 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.2162 % / 0.6795 % ||T1||/||T2|| : 10.5189 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 | | 0.983316 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 16 4 | (-) 85 | 0.020415 | | 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.021443 | | 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.020735 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019175 | | 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.021025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0075 % Double Excitation Contribution (+/-): 1.0001 % / 3.9924 % ||T1||/||T2|| : 4.3624 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 | | 0.930363 | | 7 1 | 1 2 | 4 | | -0.244775 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.072640 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.125430 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.074027 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044688 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 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 0.2923795475 7.9560522016 2 0.3273210793 8.9068596491 3 1.1076779733 30.1414509113 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.909664095723599 @@ 8 2 -108.874722563894878 @@ 8 3 -108.094365669943528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6380 % Double Excitation Contribution : 2.3620 % ||T1||/||T2|| : 6.4294 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 | | 0.696107 | | 7 2 | 1 1 | 3 | | -0.696107 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.033194 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.033194 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.045710 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043094 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.043094 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.045710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9457 % Double Excitation Contribution : 3.0543 % ||T1||/||T2|| : 5.6338 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 | | 0.694112 | | 7 2 | 1 1 | 3 | | 0.694111 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042382 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.048544 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.048543 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.042383 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.054570 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5601 % Double Excitation Contribution : 17.4399 % ||T1||/||T2|| : 2.1758 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 | | 0.638967 | | 7 2 | 2 1 | 4 | | 0.638935 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.093010 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.093015 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.150593 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.173959 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.173949 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.150602 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.083783 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.083786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.181725 Printed all double excitations greater than 0.083522 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 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 0.2426933985 6.6040233115 2 0.2858428107 7.7781785463 3 1.1059162528 30.0935120599 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.959350244716688 @@ 8 2 -108.916200832479959 @@ 8 3 -108.096127390369801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.1841 % / 0.5168 % ||T1||/||T2|| : 11.9027 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 | | 0.700894 | | 7 2 | 1 1 | 3 | | 0.700894 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019968 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022980 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017931 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022980 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019968 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0539 % Double Excitation Contribution (+/-): 0.2161 % / 0.7300 % ||T1||/||T2|| : 10.2321 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 | | -0.701036 | | 7 2 | 1 1 | 3 | | 0.701036 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.026049 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026049 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.026837 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.026837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9175 % Double Excitation Contribution (+/-): 1.1034 % / 3.9791 % ||T1||/||T2|| : 4.3215 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 | | 0.684115 | | 7 2 | 2 1 | 4 | | 0.684115 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.049309 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.049309 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.071247 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.083629 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.047603 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.083629 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.071247 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.047470 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.047470 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.047603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045089 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 : -109.2020436432041350 Iter. 1: Coupled cluster CCSD energy : -108.6432802015727646 Iter. 2: Coupled cluster CCSD energy : -108.9099254241566541 Iter. 3: Coupled cluster CCSD energy : -108.9167342819707187 Iter. 4: Coupled cluster CCSD energy : -108.9320816661116567 Iter. 5: Coupled cluster CCSD energy : -108.9468446369865404 Iter. 6: Coupled cluster CCSD energy : -108.9522608558467880 Iter. 7: Coupled cluster CCSD energy : -108.9535433665283648 Iter. 8: Coupled cluster CCSD energy : -108.9541284513905595 Iter. 9: Coupled cluster CCSD energy : -108.9542755100018638 Iter. 10: Coupled cluster CCSD energy : -108.9541832509256523 Iter. 11: Coupled cluster CCSD energy : -108.9542081264296769 Iter. 12: Coupled cluster CCSD energy : -108.9542009081098684 Iter. 13: Coupled cluster CCSD energy : -108.9541979852873794 Iter. 14: Coupled cluster CCSD energy : -108.9541972639908209 Iter. 15: Coupled cluster CCSD energy : -108.9541965788886841 Iter. 16: Coupled cluster CCSD energy : -108.9541962420494912 Iter. 17: Coupled cluster CCSD energy : -108.9541957247513153 Iter. 18: Coupled cluster CCSD energy : -108.9541960431833303 Iter. 19: Coupled cluster CCSD energy : -108.9541957378374519 Iter. 20: Coupled cluster CCSD energy : -108.9541956860248177 Iter. 21: Coupled cluster CCSD energy : -108.9541956678579027 Iter. 22: Coupled cluster CCSD energy : -108.9541956652757335 CCSD energy converged to within 0.10D-07 is -108.954195665276 Final 2-norm of the CC vector function: 1.32264272D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4520991108 Total RSTAR energy: -109.2020436432 Total CCSD energy: -108.9541956653 +--------------------------------------------+ ! 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780148580 4.8440306974 2 0.2525915666 6.8733661661 3 0.3140628512 8.5460849105 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.776180807229323 @@ 1 2 -108.701604098708117 @@ 1 3 -108.640132814058859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5536 % Double Excitation Contribution : 99.4464 % ||T1||/||T2|| : 0.0746 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 | | 0.050389 | | 3 3 | 1 1 | 13 | | 0.050388 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408805 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.232321 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408806 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.693153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.014880 Printed all double excitations greater than 0.199446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8734 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 | 0.286054 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.572090 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.286051 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.286047 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.572086 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.286051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 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 : 8.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9045 % Double Excitation Contribution : 98.0955 % ||T1||/||T2|| : 0.1393 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 | | 0.096447 | | 3 3 | 1 1 | 13 | | -0.096447 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.252685 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.252685 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.614920 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.614920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.027601 Printed all double excitations greater than 0.198086 -------------------------- 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791264200 4.8742778360 2 0.3130326211 8.5180509235 3 0.3696942256 10.0598916130 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775069245304152 @@ 1 2 -108.641163044155817 @@ 1 3 -108.584501439674824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0727 % Double Excitation Contribution (+/-): 0.0427 % / 99.8846 % ||T1||/||T2|| : 0.0270 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 | | -0.018550 | | 3 3 | 1 1 | 13 | | 0.018550 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.005392 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4316 % Double Excitation Contribution (+/-): 0.0968 % / 97.4716 % ||T1||/||T2|| : 0.1579 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 | | -0.150122 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.688869 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.688869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.031187 Printed all double excitations greater than 0.197553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4105 % Double Excitation Contribution (+/-): 16.5824 % / 82.0071 % ||T1||/||T2|| : 0.1196 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 | | 0.083055 | | 3 3 | 1 1 | 13 | | -0.083055 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280760 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.239019 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280760 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.239019 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.832867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.023753 Printed all double excitations greater than 0.198584 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970818568 8.0840085470 2 0.3324240861 9.0457195274 3 0.3863304553 10.5125864517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.657113808483558 @@ 2 2 -108.621771579180844 @@ 2 3 -108.567865209958370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2289 % Double Excitation Contribution : 91.7711 % ||T1||/||T2|| : 0.2994 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 | | -0.074756 | | 6 5 | 1 1 | 11 | | -0.274650 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.727253 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.212046 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.057372 Printed all double excitations greater than 0.191594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution : 99.9974 % ||T1||/||T2|| : 0.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.003635 | | 4 3 | 1 1 | 10 | | -0.003635 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.466699 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466700 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.466700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7172 % Double Excitation Contribution : 98.2828 % ||T1||/||T2|| : 0.1322 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 | | -0.028595 | | 6 5 | 1 1 | 11 | | -0.126055 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.396986 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.819696 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.258743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.026209 Printed all double excitations greater than 0.198275 ******************************************************************************* -------------------------- 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 0.2389939766 6.5033569202 2 0.3169079235 8.6235032658 3 0.3249681869 8.8428341905 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.715201688710408 @@ 2 2 -108.637287741765078 @@ 2 3 -108.629227478348852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8613 % Double Excitation Contribution (+/-): 2.4183 % / 96.7204 % ||T1||/||T2|| : 0.0932 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 | | -0.088064 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.243459 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638292 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.638867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.018561 Printed all double excitations greater than 0.199137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0539 % Double Excitation Contribution (+/-): 26.7899 % / 51.1562 % ||T1||/||T2|| : 0.5319 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 | | -0.462515 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.272117 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.511212 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.519479 | | 8 7 1 1 | 1 2 2 2 | 2 5 | (-) 734 | -0.207287 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.297655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.093923 Printed all double excitations greater than 0.176574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0725 % Double Excitation Contribution (+/-): 0.0847 % / 99.8427 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.019044 | | 4 3 | 1 1 | 10 | | -0.019044 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483033 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.483028 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.483029 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.483042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.005386 Printed all double excitations greater than 0.199927 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970818563 8.0840085337 2 0.3324240863 9.0457195316 3 0.3863304554 10.5125864547 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.657113808973079 @@ 3 2 -108.621771579024937 @@ 3 3 -108.567865209845635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2289 % Double Excitation Contribution : 91.7711 % ||T1||/||T2|| : 0.2994 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 | | -0.074756 | | 7 5 | 1 1 | 11 | | -0.274650 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.212046 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.727253 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.057372 Printed all double excitations greater than 0.191594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution : 99.9974 % ||T1||/||T2|| : 0.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.003635 | | 4 2 | 1 1 | 5 | | -0.003635 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466699 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.466699 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.466700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7172 % Double Excitation Contribution : 98.2828 % ||T1||/||T2|| : 0.1322 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 | | -0.028595 | | 7 5 | 1 1 | 11 | | -0.126055 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.396986 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.258743 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.819696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.026209 Printed all double excitations greater than 0.198275 ******************************************************************************* -------------------------- 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 0.2389941156 6.5033607038 2 0.3169079604 8.6235042696 3 0.3249681705 8.8428337441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.715201549663931 @@ 3 2 -108.637287704876115 @@ 3 3 -108.629227494754559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8613 % Double Excitation Contribution (+/-): 2.4183 % / 96.7204 % ||T1||/||T2|| : 0.0932 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 | | 0.088063 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.243458 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.638294 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.638866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.018561 Printed all double excitations greater than 0.199137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0540 % Double Excitation Contribution (+/-): 26.7910 % / 51.1550 % ||T1||/||T2|| : 0.5319 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 | | -0.462515 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.519461 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.272137 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.511225 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.297623 | | 8 5 1 2 | 1 4 1 1 | 1 10 | (-) 778 | -0.207322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.093923 Printed all double excitations greater than 0.176574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0725 % Double Excitation Contribution (+/-): 0.0848 % / 99.8427 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.019046 | | 4 2 | 1 1 | 5 | | 0.019046 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483034 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.483033 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.483032 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.483034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.005387 Printed all double excitations greater than 0.199927 ******************************************************************************* -------------------------- 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 0.2525918611 6.8733741816 2 0.3140618079 8.5460565198 3 0.3286473895 8.9429503847 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.701603804142636 @@ 4 2 -108.640133857398610 @@ 4 3 -108.625548275796604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8734 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 | 0.496451 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496469 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496453 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 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 : 8.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0438 % Double Excitation Contribution : 98.9562 % ||T1||/||T2|| : 0.1027 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 | | 0.071400 | | 3 2 | 1 1 | 3 | | 0.071400 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241949 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459660 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.450730 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.450731 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.020433 Printed all double excitations greater than 0.198953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0178 % Double Excitation Contribution : 99.9822 % ||T1||/||T2|| : 0.0133 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 | | -0.009230 | | 3 2 | 1 1 | 3 | | -0.009230 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486561 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.505058 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.505059 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.002666 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- 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 0.1791264549 4.8742787865 2 0.2417325115 6.5778762463 3 0.3476121726 9.4590083841 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.775069210372223 @@ 4 2 -108.712463153781627 @@ 4 3 -108.606583492697368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0727 % Double Excitation Contribution (+/-): 0.0427 % / 99.8846 % ||T1||/||T2|| : 0.0270 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 | | 0.018551 | | 3 2 | 1 1 | 3 | | 0.018550 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488502 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.487408 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487408 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.005392 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2256 % Double Excitation Contribution (+/-): 0.0979 % / 99.6765 % ||T1||/||T2|| : 0.0476 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 | | 0.033534 | | 3 2 | 1 1 | 3 | | -0.033534 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.488982 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487704 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487707 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.009499 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0451 % Double Excitation Contribution (+/-): 11.5277 % / 86.4272 % ||T1||/||T2|| : 0.1445 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 | | -0.099700 | | 3 2 | 1 1 | 3 | | 0.099695 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.290411 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.401954 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.232397 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.214211 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.409518 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.409561 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.232460 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.214141 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.401941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.028602 Printed all double excitations greater than 0.197944 ******************************************************************************* -------------------------- 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 0.2033583213 5.5336614126 2 0.2590426186 7.0489082205 3 0.5855509974 15.9336531640 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.750837343995997 @@ 5 2 -108.695153046713017 @@ 5 3 -108.368644667904448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7350 % Double Excitation Contribution : 5.2650 % ||T1||/||T2|| : 4.2419 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 | | -0.684986 | | 7 3 | 1 1 | 16 | | 0.684986 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.108197 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.108197 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.069058 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.069058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6603 % Double Excitation Contribution : 5.3397 % ||T1||/||T2|| : 4.2104 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 | | 0.762494 | | 6 2 | 1 1 | 13 | | -0.421592 | | 7 3 | 1 1 | 16 | | -0.421592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.056538 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092565 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062610 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9842 % Double Excitation Contribution : 22.0158 % ||T1||/||T2|| : 1.8821 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 | | 0.499945 | | 5 1 | 1 2 | 7 | | 0.476952 | | 6 2 | 1 1 | 13 | | 0.362957 | | 7 3 | 1 1 | 16 | | 0.362957 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.213144 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.152731 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.152731 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.222546 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.222546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.176617 Printed all double excitations greater than 0.093842 ******************************************************************************* -------------------------- 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 -0.0154100826 -0.4193296796 2 0.0993962229 2.7047088108 3 0.2124886069 5.7821091213 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.969605747920752 @@ 5 2 -108.854799442358342 @@ 5 3 -108.741707058424282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5490 % Double Excitation Contribution (+/-): 0.1188 % / 0.3322 % ||T1||/||T2|| : 14.8569 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 | | 0.687657 | | 7 3 | 1 1 | 16 | | 0.687657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002915 | | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.002958 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004011 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006505 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002815 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002815 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004011 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006505 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005608 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005608 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003212 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010508 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003834 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010508 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003834 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002707 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004723 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002723 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003427 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006193 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003928 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003477 | | 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003305 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005034 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004627 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003551 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003881 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003016 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004265 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003477 | | 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003305 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006228 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004627 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005034 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006787 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002707 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004723 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002723 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003427 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006193 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003928 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010464 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004265 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003730 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006787 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003551 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003881 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003016 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008013 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003935 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003786 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003786 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007371 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011283 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011283 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003313 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003085 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006583 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002847 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009205 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006398 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (+) 581 | 0.002721 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003603 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003958 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012059 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011181 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002958 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004867 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012059 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (+) 620 | -0.002721 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003059 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007781 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004334 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008013 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011283 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003935 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003786 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007371 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011283 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003313 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003786 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003085 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006583 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002847 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009205 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003603 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006398 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012059 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (+) 737 | -0.002721 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011181 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003958 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002958 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012059 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (+) 789 | -0.002721 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007781 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004867 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003059 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004334 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006228 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003730 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.002686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.0643 % / 0.5189 % ||T1||/||T2|| : 13.0557 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 | | 0.701343 | | 7 3 | 1 1 | 16 | | -0.701343 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.025298 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.025298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1915 % Double Excitation Contribution (+/-): 0.0958 % / 0.7127 % ||T1||/||T2|| : 11.0766 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 | | 0.966905 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027972 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017983 ******************************************************************************* -------------------------- 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 0.1845739764 5.0225133881 2 0.2847887609 7.7494963915 3 0.5270712217 14.3423375210 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.769621688834746 @@ 6 2 -108.669406904376331 @@ 6 3 -108.427124443527561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2801 % Double Excitation Contribution : 5.7199 % ||T1||/||T2|| : 4.0599 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 | | 0.964182 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120135 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.057633 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060950 | | 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.049861 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047966 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8071 % Double Excitation Contribution : 4.1929 % ||T1||/||T2|| : 4.7802 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 | | 0.972266 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 | | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.047317 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.053019 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.062539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3287 % Double Excitation Contribution : 48.6713 % ||T1||/||T2|| : 1.0269 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 | | 0.694445 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520835 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.191499 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.150565 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.335920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.143288 Printed all double excitations greater than 0.139530 ******************************************************************************* -------------------------- 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 0.1317047563 3.5838687259 2 0.2298037825 6.2532790183 3 0.5562372382 15.1359852012 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.822490908978693 @@ 6 2 -108.724391882782925 @@ 6 3 -108.397958427052643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0181 % Double Excitation Contribution (+/-): 0.0952 % / 0.8868 % ||T1||/||T2|| : 10.0419 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 | | 0.977352 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025553 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030217 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034778 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1080 % Double Excitation Contribution (+/-): 0.0774 % / 0.8146 % ||T1||/||T2|| : 10.5410 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 | | 0.978432 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021543 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5679 % Double Excitation Contribution (+/-): 0.1067 % / 11.3254 % ||T1||/||T2|| : 2.7834 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 | | 0.927545 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.074989 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.136784 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.102265 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.233273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188221 Printed all double excitations greater than 0.067623 ******************************************************************************* -------------------------- 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 0.1845739764 5.0225133881 2 0.2847887609 7.7494963915 3 0.5270712217 14.3423375210 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.769621688834746 @@ 7 2 -108.669406904376331 @@ 7 3 -108.427124443527546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2801 % Double Excitation Contribution : 5.7199 % ||T1||/||T2|| : 4.0599 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 | | 0.964182 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060950 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.057633 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120135 | | 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.049861 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047966 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8071 % Double Excitation Contribution : 4.1929 % ||T1||/||T2|| : 4.7802 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 | | 0.972266 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.047317 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.053019 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.062539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3287 % Double Excitation Contribution : 48.6713 % ||T1||/||T2|| : 1.0269 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 | | 0.694445 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.191499 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520835 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.150565 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.335920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.143288 Printed all double excitations greater than 0.139530 ******************************************************************************* -------------------------- 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 0.1317047563 3.5838687259 2 0.2298037825 6.2532790183 3 0.5562372382 15.1359852012 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.822490908978679 @@ 7 2 -108.724391882782925 @@ 7 3 -108.397958427052643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0181 % Double Excitation Contribution (+/-): 0.0952 % / 0.8868 % ||T1||/||T2|| : 10.0419 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 | | 0.977352 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034778 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030217 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025553 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1080 % Double Excitation Contribution (+/-): 0.0774 % / 0.8146 % ||T1||/||T2|| : 10.5410 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 | | 0.978432 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021543 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5679 % Double Excitation Contribution (+/-): 0.1067 % / 11.3254 % ||T1||/||T2|| : 2.7834 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 | | 0.927545 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.136784 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.074989 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.102265 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.233273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188221 Printed all double excitations greater than 0.067623 ******************************************************************************* -------------------------- 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 0.1803807508 4.9084099129 2 0.2033578843 5.5336495228 3 0.8723196077 23.7370239997 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.773814914520997 @@ 8 2 -108.750837780937957 @@ 8 3 -108.081876057549039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5159 % Double Excitation Contribution : 3.4841 % ||T1||/||T2|| : 5.2632 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 | | 0.691385 | | 7 2 | 1 1 | 3 | | -0.691385 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.052607 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.046649 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.046649 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052607 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.039405 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.045363 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045363 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.039405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7350 % Double Excitation Contribution : 5.2650 % ||T1||/||T2|| : 4.2418 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 | | 0.684986 | | 7 2 | 1 1 | 3 | | 0.684986 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.055714 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.058503 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.058503 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.055714 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.069058 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.069058 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056309 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5452 % Double Excitation Contribution : 99.4548 % ||T1||/||T2|| : 0.0740 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 | | 0.015437 | | 7 2 | 2 1 | 4 | | 0.015439 | | 8 1 | 1 2 | 2 | | 0.066673 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.641782 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.641812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9103 Printed all single excitations greater than 0.014768 Printed all double excitations greater than 0.199454 ******************************************************************************* -------------------------- 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 0.0993956584 2.7046934508 2 0.1431623959 3.8956469602 3 0.7138898901 19.4259320838 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.854800006827389 @@ 8 2 -108.811033269339362 @@ 8 3 -108.240305775152038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.0643 % / 0.5189 % ||T1||/||T2|| : 13.0554 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 | | 0.701343 | | 7 2 | 1 1 | 3 | | 0.701343 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017391 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0066 % Double Excitation Contribution (+/-): 0.0763 % / 0.9171 % ||T1||/||T2|| : 9.9832 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 | | -0.700569 | | 7 2 | 1 1 | 3 | | 0.700569 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.022619 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022619 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033155 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033155 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.021224 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5641 % Double Excitation Contribution (+/-): 0.7435 % / 97.6924 % ||T1||/||T2|| : 0.1261 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 | | 0.030759 | | 8 1 | 1 2 | 2 | | -0.117804 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678730 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025013 Printed all double excitations greater than 0.198430 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 : -108.9541956652757335 Iter. 1: Coupled cluster CC3 energy : -109.0419109022504358 Iter. 2: Coupled cluster CC3 energy : -109.0059228251566168 Iter. 3: Coupled cluster CC3 energy : -109.0086429743523837 Iter. 4: Coupled cluster CC3 energy : -109.0127344512098091 Iter. 5: Coupled cluster CC3 energy : -109.0150597571511923 Iter. 6: Coupled cluster CC3 energy : -109.0178387273309255 Iter. 7: Coupled cluster CC3 energy : -109.0188081251341146 Iter. 8: Coupled cluster CC3 energy : -109.0189161747526185 Iter. 9: Coupled cluster CC3 energy : -109.0189147247403980 Iter. 10: Coupled cluster CC3 energy : -109.0189224234148355 Iter. 11: Coupled cluster CC3 energy : -109.0189190582659222 Iter. 12: Coupled cluster CC3 energy : -109.0189220766425962 Iter. 13: Coupled cluster CC3 energy : -109.0189241341779081 Iter. 14: Coupled cluster CC3 energy : -109.0189260349251441 Iter. 15: Coupled cluster CC3 energy : -109.0189269857692409 Iter. 16: Coupled cluster CC3 energy : -109.0189274622936892 Iter. 17: Coupled cluster CC3 energy : -109.0189275232167034 Iter. 18: Coupled cluster CC3 energy : -109.0189274884051969 Iter. 19: Coupled cluster CC3 energy : -109.0189275164593852 Iter. 20: Coupled cluster CC3 energy : -109.0189275223553551 CC3 energy converged to within 0.10D-07 is -109.018927522355 Final 2-norm of the CC vector function: 2.30860876D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4520991108 Total RSTAR energy: -108.9541956653 Total CC3 energy: -109.0189275224 +--------------------------------------------+ ! 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= 0.314063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399335365 3.8077852244 2 0.2273306861 6.1859826420 3 0.2746868703 7.4746099643 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.878993985899584 @@ 1 2 -108.791596836263025 @@ 1 3 -108.744240652086290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4230 % Double Excitation Contribution : 99.5770 % ||T1||/||T2|| : 0.0652 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 | | 0.043529 | | 3 3 | 1 1 | 13 | | 0.043529 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406571 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249490 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406571 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253454 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253454 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.013008 Printed all double excitations greater than 0.199577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1860 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 | 0.285796 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571590 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285796 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285794 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571592 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 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 : 7.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8305 % Double Excitation Contribution : 99.1695 % ||T1||/||T2|| : 0.0915 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 | | 0.063330 | | 3 3 | 1 1 | 13 | | -0.063330 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230264 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230264 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.563606 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.563606 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.207091 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.207091 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.247947 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.247947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018226 Printed all double excitations greater than 0.199168 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= 0.274687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141142 3.840673 2 0.228393 6.214902 3 0.276111 7.513368 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= 0.276111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141098 3.839468 2 0.228355 6.213862 3 0.276063 7.512068 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.742864100410443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4266 % Double Excitation Contribution : 99.5734 % ||T1||/||T2|| : 0.0655 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 | | 0.043813 | | 3 3 | 1 1 | 13 | | 0.043813 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406693 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249458 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406693 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253079 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253079 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.013063 Printed all double excitations greater than 0.199573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2139 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 | 0.285802 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571600 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285802 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285799 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571599 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 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 : 7.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8542 % Double Excitation Contribution : 99.1458 % ||T1||/||T2|| : 0.0928 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 | | 0.064249 | | 3 3 | 1 1 | 13 | | -0.064249 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.231069 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.231069 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.565760 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.565760 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.205994 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.205994 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.242932 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.242932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018485 Printed all double excitations greater than 0.199144 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= 0.228355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142511 3.877922 2 0.229604 6.247853 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= 0.229604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142474 3.876903 2 0.229572 6.246971 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 -108.789355550584048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4308 % Double Excitation Contribution : 99.5692 % ||T1||/||T2|| : 0.0658 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 | | 0.044134 | | 3 3 | 1 1 | 13 | | 0.044134 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406871 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249416 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406871 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.252586 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.252586 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.013126 Printed all double excitations greater than 0.199569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2470 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 | 0.285810 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571611 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285810 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285805 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571607 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 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= 0.142474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144912 3.943258 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144844 3.941393 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.874084005834689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4383 % Double Excitation Contribution : 99.5617 % ||T1||/||T2|| : 0.0663 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 | | 0.044686 | | 3 3 | 1 1 | 13 | | 0.044686 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407216 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249319 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407216 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.251704 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.251704 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.013241 Printed all double excitations greater than 0.199561 -------------------------- 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= 0.369694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1422802110 3.8716414882 2 0.2468224064 6.7163793310 3 0.3233511484 8.7988323349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.876647311309299 @@ 1 2 -108.772105115997675 @@ 1 3 -108.695576373915003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0869 % Double Excitation Contribution (+/-): 0.0440 % / 99.8690 % ||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 | | -0.020513 | | 3 3 | 1 1 | 13 | | 0.020513 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.005897 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4280 % Double Excitation Contribution (+/-): 0.1549 % / 97.4172 % ||T1||/||T2|| : 0.1577 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 | | -0.149800 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689598 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.031164 Printed all double excitations greater than 0.197557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5832 % Double Excitation Contribution (+/-): 16.7154 % / 82.7014 % ||T1||/||T2|| : 0.0766 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 | | 0.053020 | | 3 3 | 1 1 | 13 | | -0.053020 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283261 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237837 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283261 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237837 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.015273 Printed all double excitations greater than 0.199416 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= 0.323351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143715 3.910692 2 0.248563 6.763738 3 0.325234 8.850072 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= 0.325234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143658 3.909120 2 0.248495 6.761897 3 0.325158 8.848011 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.693769089905359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution (+/-): 0.0440 % / 99.8693 % ||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 | | -0.020490 | | 3 3 | 1 1 | 13 | | 0.020490 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.005891 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4124 % Double Excitation Contribution (+/-): 0.1517 % / 97.4359 % ||T1||/||T2|| : 0.1572 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 | | -0.149283 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689658 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.031064 Printed all double excitations greater than 0.197573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6037 % Double Excitation Contribution (+/-): 16.6898 % / 82.7065 % ||T1||/||T2|| : 0.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.053970 | | 3 3 | 1 1 | 13 | | -0.053970 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283013 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237794 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283013 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237794 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.015540 Printed all double excitations greater than 0.199395 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= 0.248495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145927 3.970872 2 0.251230 6.836325 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= 0.251230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145848 3.968717 2 0.251135 6.833742 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.767792112726923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0864 % Double Excitation Contribution (+/-): 0.0438 % / 99.8698 % ||T1||/||T2|| : 0.0294 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 | | -0.020441 | | 3 3 | 1 1 | 13 | | 0.020441 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.005878 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3866 % Double Excitation Contribution (+/-): 0.1454 % / 97.4681 % ||T1||/||T2|| : 0.1564 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 | | -0.148411 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689766 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.030897 Printed all double excitations greater than 0.197599 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148766 4.048122 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148687 4.045989 Converged root to diff. 0.000078 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.870240158139950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0860 % Double Excitation Contribution (+/-): 0.0436 % / 99.8704 % ||T1||/||T2|| : 0.0293 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 | | -0.020388 | | 3 3 | 1 1 | 13 | | 0.020388 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.005864 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- 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= 0.386330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424478470 6.5973415169 2 0.2867572797 7.8030625139 3 0.3344219170 9.1000832729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.776479675305950 @@ 2 2 -108.732170242619503 @@ 2 3 -108.684505605312992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8525 % Double Excitation Contribution : 95.1475 % ||T1||/||T2|| : 0.2258 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 | | -0.063020 | | 6 5 | 1 1 | 11 | | -0.208912 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.743041 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.255777 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.536301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.044057 Printed all double excitations greater than 0.195087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0042 % Double Excitation Contribution : 99.9958 % ||T1||/||T2|| : 0.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.004580 | | 4 3 | 1 1 | 10 | | -0.004580 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.485288 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.485288 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.485288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2779 % Double Excitation Contribution : 99.7221 % ||T1||/||T2|| : 0.0528 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 | | -0.021480 | | 6 5 | 1 1 | 11 | | -0.046385 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428868 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822163 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.220987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.010543 Printed all double excitations greater than 0.199722 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= 0.334422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244656 6.657421 2 0.288849 7.859993 3 0.336645 9.160564 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= 0.336645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244564 6.654913 2 0.288762 7.857613 3 0.336552 9.158044 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.682375603362715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9683 % Double Excitation Contribution : 95.0317 % ||T1||/||T2|| : 0.2286 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 | | -0.063546 | | 6 5 | 1 1 | 11 | | -0.211493 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742786 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254898 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.044579 Printed all double excitations greater than 0.194968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0041 % Double Excitation Contribution : 99.9959 % ||T1||/||T2|| : 0.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.004539 | | 4 3 | 1 1 | 10 | | -0.004539 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484911 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484911 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2881 % Double Excitation Contribution : 99.7119 % ||T1||/||T2|| : 0.0538 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 | | -0.021487 | | 6 5 | 1 1 | 11 | | -0.047452 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427305 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822400 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.010735 Printed all double excitations greater than 0.199712 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= 0.288762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246505 6.707733 2 0.290605 7.907762 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= 0.290605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246432 6.705768 2 0.290535 7.905865 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.728392338956112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0691 % Double Excitation Contribution : 94.9309 % ||T1||/||T2|| : 0.2311 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 | | -0.064003 | | 6 5 | 1 1 | 11 | | -0.213712 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742535 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254180 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.045029 Printed all double excitations greater than 0.194865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0041 % Double Excitation Contribution : 99.9959 % ||T1||/||T2|| : 0.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.004520 | | 4 3 | 1 1 | 10 | | -0.004520 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484585 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484585 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248147 6.752423 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248083 6.750669 Converged root to diff. 0.000064 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.770844979151718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1556 % Double Excitation Contribution : 94.8444 % ||T1||/||T2|| : 0.2331 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 | | -0.064407 | | 6 5 | 1 1 | 11 | | -0.215594 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742360 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.253538 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.045412 Printed all double excitations greater than 0.194776 ******************************************************************************* -------------------------- 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= 0.324968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1789037595 4.8682189352 2 0.2638565584 7.1799021862 3 0.2836080607 7.7173679046 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.840023762896607 @@ 2 2 -108.755070963982931 @@ 2 3 -108.735319461662229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1035 % Double Excitation Contribution (+/-): 1.3464 % / 97.5502 % ||T1||/||T2|| : 0.1056 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 | | -0.078491 | | 6 5 | 1 1 | 11 | | 0.066181 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278415 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652909 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.021009 Printed all double excitations greater than 0.198893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3690 % Double Excitation Contribution (+/-): 31.6405 % / 56.9904 % ||T1||/||T2|| : 0.3582 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 | | -0.331151 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.262781 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.555320 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.598525 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.327711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.067436 Printed all double excitations greater than 0.188288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0613 % Double Excitation Contribution (+/-): 0.0879 % / 99.8508 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.017502 | | 4 3 | 1 1 | 10 | | -0.017516 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491305 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491300 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491430 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004952 Printed all double excitations greater than 0.199939 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= 0.283608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180631 4.915209 2 0.265866 7.234584 3 0.285338 7.764446 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= 0.285338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180559 4.913258 2 0.265784 7.232348 3 0.285267 7.762517 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.733660257778709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0666 % Double Excitation Contribution (+/-): 1.3571 % / 97.5762 % ||T1||/||T2|| : 0.1038 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 | | -0.078873 | | 6 5 | 1 1 | 11 | | 0.062869 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278198 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652854 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.020656 Printed all double excitations greater than 0.198930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5966 % Double Excitation Contribution (+/-): 31.5045 % / 56.8990 % ||T1||/||T2|| : 0.3622 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 | | -0.334459 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263464 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.554173 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.597116 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.326466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.068107 Printed all double excitations greater than 0.188046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution (+/-): 0.0877 % / 99.8509 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.017509 | | 4 3 | 1 1 | 10 | | -0.017527 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491189 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491143 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491361 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.004955 Printed all double excitations greater than 0.199939 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= 0.265784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181353 4.934866 2 0.266706 7.257448 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= 0.266706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181315 4.933837 2 0.266669 7.256430 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.752258613837128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0521 % Double Excitation Contribution (+/-): 1.3627 % / 97.5852 % ||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 | | -0.079050 | | 6 5 | 1 1 | 11 | | 0.061478 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278124 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652856 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.020514 Printed all double excitations greater than 0.198945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7064 % Double Excitation Contribution (+/-): 31.4396 % / 56.8539 % ||T1||/||T2|| : 0.3641 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 | | -0.336041 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263743 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.553623 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.596469 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.325849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.068429 Printed all double excitations greater than 0.187929 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184617 5.023677 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184493 5.020307 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184498 5.020435 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.834429937631697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9933 % Double Excitation Contribution (+/-): 1.3840 % / 97.6227 % ||T1||/||T2|| : 0.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.079776 | | 6 5 | 1 1 | 11 | | 0.055472 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.277689 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652858 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.640520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.019933 Printed all double excitations greater than 0.199004 ******************************************************************************* -------------------------- 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= 0.386330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424478470 6.5973415169 2 0.2867572797 7.8030625138 3 0.3344219170 9.1000832727 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.776479675308934 @@ 3 2 -108.732170242623752 @@ 3 3 -108.684505605319146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8525 % Double Excitation Contribution : 95.1475 % ||T1||/||T2|| : 0.2258 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 | | -0.063020 | | 7 5 | 1 1 | 11 | | -0.208912 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.255777 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.743041 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.536301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.044057 Printed all double excitations greater than 0.195087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0042 % Double Excitation Contribution : 99.9958 % ||T1||/||T2|| : 0.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.004580 | | 4 2 | 1 1 | 5 | | -0.004580 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485288 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.485288 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.485288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2779 % Double Excitation Contribution : 99.7221 % ||T1||/||T2|| : 0.0528 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 | | -0.021480 | | 7 5 | 1 1 | 11 | | -0.046385 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428868 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.220987 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.010543 Printed all double excitations greater than 0.199722 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= 0.334422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244656 6.657421 2 0.288849 7.859993 3 0.336645 9.160564 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= 0.336645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244564 6.654913 2 0.288762 7.857613 3 0.336552 9.158044 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.682375603362615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9683 % Double Excitation Contribution : 95.0317 % ||T1||/||T2|| : 0.2286 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 | | -0.063546 | | 7 5 | 1 1 | 11 | | -0.211493 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254898 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742786 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.044579 Printed all double excitations greater than 0.194968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0041 % Double Excitation Contribution : 99.9959 % ||T1||/||T2|| : 0.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.004539 | | 4 2 | 1 1 | 5 | | -0.004539 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484911 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484911 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2881 % Double Excitation Contribution : 99.7119 % ||T1||/||T2|| : 0.0538 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 | | -0.021487 | | 7 5 | 1 1 | 11 | | -0.047452 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.427305 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222132 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.010735 Printed all double excitations greater than 0.199712 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= 0.288762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246505 6.707733 2 0.290605 7.907762 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= 0.290605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246432 6.705768 2 0.290535 7.905865 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.728392338956098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0691 % Double Excitation Contribution : 94.9309 % ||T1||/||T2|| : 0.2311 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 | | -0.064003 | | 7 5 | 1 1 | 11 | | -0.213712 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254180 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742535 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.045029 Printed all double excitations greater than 0.194865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0041 % Double Excitation Contribution : 99.9959 % ||T1||/||T2|| : 0.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.004520 | | 4 2 | 1 1 | 5 | | -0.004520 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484585 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484585 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248147 6.752423 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248083 6.750669 Converged root to diff. 0.000064 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.770844979151704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1556 % Double Excitation Contribution : 94.8444 % ||T1||/||T2|| : 0.2331 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 | | -0.064407 | | 7 5 | 1 1 | 11 | | -0.215594 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.253538 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742360 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.045412 Printed all double excitations greater than 0.194776 ******************************************************************************* -------------------------- 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= 0.324968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1789037602 4.8682189555 2 0.2638565613 7.1799022651 3 0.2836080620 7.7173679404 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.840023762150821 @@ 3 2 -108.755070961082211 @@ 3 3 -108.735319460345863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1035 % Double Excitation Contribution (+/-): 1.3464 % / 97.5502 % ||T1||/||T2|| : 0.1056 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 | | 0.078491 | | 7 5 | 1 1 | 11 | | -0.066181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278415 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652909 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.021009 Printed all double excitations greater than 0.198893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3690 % Double Excitation Contribution (+/-): 31.6405 % / 56.9905 % ||T1||/||T2|| : 0.3582 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 | | -0.331151 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.598525 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.262781 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.555320 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.327711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.067436 Printed all double excitations greater than 0.188288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0613 % Double Excitation Contribution (+/-): 0.0879 % / 99.8508 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.017504 | | 4 2 | 1 1 | 5 | | 0.017514 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491336 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491339 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491542 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004952 Printed all double excitations greater than 0.199939 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= 0.283608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180631 4.915209 2 0.265866 7.234584 3 0.285338 7.764446 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= 0.285338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180559 4.913258 2 0.265784 7.232348 3 0.285267 7.762517 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.733660257569838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0666 % Double Excitation Contribution (+/-): 1.3571 % / 97.5762 % ||T1||/||T2|| : 0.1038 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 | | 0.078873 | | 7 5 | 1 1 | 11 | | -0.062869 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278198 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652854 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.020656 Printed all double excitations greater than 0.198930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5966 % Double Excitation Contribution (+/-): 31.5045 % / 56.8990 % ||T1||/||T2|| : 0.3622 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 | | -0.334459 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.597116 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263464 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.554173 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.326466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.068107 Printed all double excitations greater than 0.188046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution (+/-): 0.0877 % / 99.8509 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.017512 | | 4 2 | 1 1 | 5 | | 0.017524 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491199 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491230 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491496 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.004955 Printed all double excitations greater than 0.199939 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= 0.265784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181353 4.934866 2 0.266706 7.257448 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= 0.266706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181315 4.933837 2 0.266669 7.256430 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.752258613710296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0521 % Double Excitation Contribution (+/-): 1.3627 % / 97.5852 % ||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 | | 0.079050 | | 7 5 | 1 1 | 11 | | -0.061478 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278124 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652856 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.020514 Printed all double excitations greater than 0.198945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7064 % Double Excitation Contribution (+/-): 31.4396 % / 56.8539 % ||T1||/||T2|| : 0.3641 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 | | -0.336041 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.596469 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263743 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.553623 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.325849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.068429 Printed all double excitations greater than 0.187929 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184617 5.023677 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184493 5.020307 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184498 5.020435 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.834429937632308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9933 % Double Excitation Contribution (+/-): 1.3840 % / 97.6227 % ||T1||/||T2|| : 0.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.079776 | | 7 5 | 1 1 | 11 | | -0.055472 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.277689 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652858 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.640520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.019933 Printed all double excitations greater than 0.199004 ******************************************************************************* -------------------------- 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= 0.328647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269289863 6.1750518350 2 0.2741440048 7.4598378428 3 0.2917989083 7.9402522051 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.791998536038761 @@ 4 2 -108.744783517580728 @@ 4 3 -108.727128614082403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1751 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 | 0.496139 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496139 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496139 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 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 : 7.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4420 % Double Excitation Contribution : 99.5580 % ||T1||/||T2|| : 0.0666 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 | | 0.046197 | | 3 2 | 1 1 | 3 | | 0.046197 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.304490 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.596239 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.229618 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.229619 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.596240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.013297 Printed all double excitations greater than 0.199557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2036 % Double Excitation Contribution : 99.7964 % ||T1||/||T2|| : 0.0452 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 | | -0.031469 | | 3 2 | 1 1 | 3 | | -0.031469 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.246406 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.642726 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.642727 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.246406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.009025 Printed all double excitations greater than 0.199796 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= 0.291799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227935 6.202417 2 0.275501 7.496774 3 0.292965 7.971987 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= 0.292965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227903 6.201558 2 0.275460 7.495653 3 0.292928 7.970980 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.725999384252447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2016 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 | 0.496144 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496144 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496144 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 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 : 7.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4544 % Double Excitation Contribution : 99.5456 % ||T1||/||T2|| : 0.0676 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 | | 0.046852 | | 3 2 | 1 1 | 3 | | 0.046851 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.303137 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.594473 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.234438 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.234438 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.594473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.013481 Printed all double excitations greater than 0.199545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2008 % Double Excitation Contribution : 99.7992 % ||T1||/||T2|| : 0.0449 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 | | -0.031254 | | 3 2 | 1 1 | 3 | | -0.031254 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.251402 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.641217 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.641217 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.251401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.008963 Printed all double excitations greater than 0.199799 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= 0.275460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228372 6.214315 2 0.276083 7.512613 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= 0.276083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228355 6.213862 2 0.276062 7.512029 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.742865544131860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2139 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 | 0.496147 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496147 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496147 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 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 : 7.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4601 % Double Excitation Contribution : 99.5399 % ||T1||/||T2|| : 0.0680 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 | | 0.047155 | | 3 2 | 1 1 | 3 | | 0.047155 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.302390 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.593622 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.236847 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.236847 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.593622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.013567 Printed all double excitations greater than 0.199539 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229603 6.247818 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229571 6.246941 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 -108.789356658363843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2469 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 | 0.496154 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496154 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496154 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 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= 0.347612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429701419 3.8904154607 2 0.1958490212 5.3293229641 3 0.3158381976 8.5943945441 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.875957380494071 @@ 4 2 -108.823078501116115 @@ 4 3 -108.703089324715990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution (+/-): 0.0440 % / 99.8692 % ||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 | | 0.020492 | | 3 2 | 1 1 | 3 | | 0.020492 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489242 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480441 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480441 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.005891 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2267 % Double Excitation Contribution (+/-): 0.1631 % / 99.6101 % ||T1||/||T2|| : 0.0477 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 | | 0.033615 | | 3 2 | 1 1 | 3 | | -0.033615 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505027 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.459730 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.459730 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.009523 Printed all double excitations greater than 0.199773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9138 % Double Excitation Contribution (+/-): 12.0225 % / 87.0636 % ||T1||/||T2|| : 0.0960 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 | | -0.066275 | | 3 2 | 1 1 | 3 | | 0.066275 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.364322 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356113 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239338 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216654 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423081 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423077 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239337 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216651 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.019119 Printed all double excitations greater than 0.199084 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= 0.315838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143944 3.916902 2 0.197047 5.361934 3 0.317010 8.626283 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= 0.317010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143908 3.915930 2 0.197004 5.360756 3 0.316969 8.625170 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.701958335654609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0867 % Double Excitation Contribution (+/-): 0.0440 % / 99.8693 % ||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 | | 0.020485 | | 3 2 | 1 1 | 3 | | 0.020485 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489233 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480471 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480471 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.005890 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2267 % Double Excitation Contribution (+/-): 0.1611 % / 99.6122 % ||T1||/||T2|| : 0.0477 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 | | 0.033610 | | 3 2 | 1 1 | 3 | | -0.033610 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504703 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.460219 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.460219 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.009522 Printed all double excitations greater than 0.199773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9319 % Double Excitation Contribution (+/-): 12.0103 % / 87.0579 % ||T1||/||T2|| : 0.0970 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 | | -0.066941 | | 3 2 | 1 1 | 3 | | 0.066941 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.362487 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.357138 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239190 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216881 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.422921 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.422919 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239188 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216880 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.357135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.019307 Printed all double excitations greater than 0.199066 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= 0.197004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147377 4.010338 2 0.201243 5.476092 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= 0.201243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147259 4.007122 2 0.201101 5.472225 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= 0.201101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147263 4.007230 2 0.201105 5.472354 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.817822211308979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0862 % Double Excitation Contribution (+/-): 0.0437 % / 99.8701 % ||T1||/||T2|| : 0.0294 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 | | 0.020413 | | 3 2 | 1 1 | 3 | | 0.020413 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489093 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480731 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480731 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.005870 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2268 % Double Excitation Contribution (+/-): 0.1540 % / 99.6192 % ||T1||/||T2|| : 0.0477 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 | | 0.033623 | | 3 2 | 1 1 | 3 | | -0.033623 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503526 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.461991 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.461991 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009525 Printed all double excitations greater than 0.199773 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148728 4.047107 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148689 4.046035 Converged root to diff. 0.000039 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.870238467557783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0860 % Double Excitation Contribution (+/-): 0.0437 % / 99.8703 % ||T1||/||T2|| : 0.0293 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 | | 0.020392 | | 3 2 | 1 1 | 3 | | 0.020392 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489048 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480821 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480821 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.005865 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- 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= 0.585551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.1089654261 -2.9651000764 2 0.0645260188 1.7558422898 3 0.3214157031 8.7461661868 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.127892948500403 @@ 5 2 -108.954401503531301 @@ 5 3 -108.697511819304367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -2.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6071 % Double Excitation Contribution : 3.3929 % ||T1||/||T2|| : 5.3361 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 | | -0.688341 | | 7 3 | 1 1 | 16 | | -0.688341 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054190 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.056162 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.056162 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.054190 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.057437 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1586 % Double Excitation Contribution : 2.8414 % ||T1||/||T2|| : 5.8476 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 | | -0.696655 | | 7 3 | 1 1 | 16 | | 0.696655 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038191 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038191 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077229 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5992 % Double Excitation Contribution : 6.4008 % ||T1||/||T2|| : 3.8240 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 | | 0.952041 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.069106 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.119641 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.060619 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060619 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.070650 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.070650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193493 Printed all double excitations greater than 0.050599 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= 0.321416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063531 1.728755 2 0.115369 3.139353 3 0.362254 9.857423 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= 0.362254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045685 1.243151 2 0.109490 2.979368 3 0.356405 9.698275 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= 0.356405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048381 1.316507 2 0.110365 3.003179 3 0.357252 9.721316 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= 0.357252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047994 1.305979 2 0.110239 2.999767 3 0.357131 9.718017 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= 0.357131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048046 1.307393 2 0.110257 3.000247 3 0.357146 9.718447 Converged root to diff. -0.000016 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.661781139520230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0144 % Double Excitation Contribution : 2.9856 % ||T1||/||T2|| : 5.7004 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 | | 0.231579 | | 6 2 | 1 1 | 13 | | -0.671657 | | 7 3 | 1 1 | 16 | | -0.671657 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.034952 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036428 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036428 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.034952 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063222 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9917 % Double Excitation Contribution : 3.0083 % ||T1||/||T2|| : 5.6781 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 | | -0.695819 | | 7 3 | 1 1 | 16 | | 0.695819 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039116 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039116 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077885 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7228 % Double Excitation Contribution : 7.2772 % ||T1||/||T2|| : 3.5695 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 | | 0.928776 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.062657 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.132164 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.057464 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062429 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062429 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.057464 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.082614 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.082614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053952 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= 0.110257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128664 3.501126 2 0.139186 3.787455 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= 0.139186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121784 3.313915 2 0.136442 3.712774 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= 0.136442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122458 3.332251 2 0.136705 3.719927 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= 0.136705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122402 3.330716 2 0.136680 3.719255 Converged root to diff. 0.000025 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.882247423897113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9365 % Double Excitation Contribution : 3.0635 % ||T1||/||T2|| : 5.6251 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 | | 0.372604 | | 6 2 | 1 1 | 13 | | -0.639750 | | 7 3 | 1 1 | 16 | | -0.639750 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042323 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036709 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036709 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064080 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7961 % Double Excitation Contribution : 3.2039 % ||T1||/||T2|| : 5.4966 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 | | -0.694922 | | 7 3 | 1 1 | 16 | | 0.694922 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039553 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.036490 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.036490 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039553 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077820 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125838 3.424221 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125023 3.402058 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125218 3.407345 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125177 3.406246 Converged root to diff. 0.000040 for root 1 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.893750280272442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9260 % Double Excitation Contribution : 3.0740 % ||T1||/||T2|| : 5.6153 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 | | 0.378819 | | 6 2 | 1 1 | 13 | | -0.637930 | | 7 3 | 1 1 | 16 | | -0.637930 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035292 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042980 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036819 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036819 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064050 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035065 ******************************************************************************* -------------------------- 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= 0.212489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0100337694 0.2730327535 2 0.0695436337 1.8923785364 3 0.1970067548 5.3608264979 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.008893752981606 @@ 5 2 -108.949383888638536 @@ 5 3 -108.821920767514683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4893 % Double Excitation Contribution (+/-): 0.1183 % / 0.3924 % ||T1||/||T2|| : 13.9579 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 | | 0.693178 | | 7 3 | 1 1 | 16 | | 0.693178 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003664 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006628 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003664 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006628 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005964 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005964 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002969 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010072 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003737 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010072 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003737 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006598 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004771 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003566 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006541 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004492 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008582 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008012 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003751 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003099 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004324 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008012 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008582 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006598 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006810 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004771 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003566 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006541 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004492 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011461 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004324 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003911 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006810 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005725 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005725 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003751 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003099 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008243 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004288 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003805 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003805 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007839 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012004 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012004 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003830 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003250 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006618 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002877 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009251 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003751 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004146 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012826 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013878 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002928 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005043 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012826 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003192 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008129 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004580 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008243 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012004 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004288 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003805 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007839 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012004 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003830 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003805 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003250 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006618 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002877 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009251 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003751 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012826 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013878 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004146 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002928 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012826 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008129 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005043 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003192 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004580 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003911 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.002858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5384 % Double Excitation Contribution (+/-): 0.0748 % / 0.3868 % ||T1||/||T2|| : 14.6851 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 | | 0.703483 | | 7 3 | 1 1 | 16 | | -0.703483 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014710 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2546 % Double Excitation Contribution (+/-): 0.0882 % / 0.6572 % ||T1||/||T2|| : 11.5396 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 | | 0.969138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017358 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024188 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017267 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= 0.197007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.009895 0.269253 2 0.070552 1.919807 3 0.197467 5.373349 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= 0.197467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.009899 0.269377 2 0.070523 1.919023 3 0.197453 5.372982 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.821474053595125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4897 % Double Excitation Contribution (+/-): 0.1180 % / 0.3923 % ||T1||/||T2|| : 13.9626 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 | | 0.693064 | | 7 3 | 1 1 | 16 | | 0.693064 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002872 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003667 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006634 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003667 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006634 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005955 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005955 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002982 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010091 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003749 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010091 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003749 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006581 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004769 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003563 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006540 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004479 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008574 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008006 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003746 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003098 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004326 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008006 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008574 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006581 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006815 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004769 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003563 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006540 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004479 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011444 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004326 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003909 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006815 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005726 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005726 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003746 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003098 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008248 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004284 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003809 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003809 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007838 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012000 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012000 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003829 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006625 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002872 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009227 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003744 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004140 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012822 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013883 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002932 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005042 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012822 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003190 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008126 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004579 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008248 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012000 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004284 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003809 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007838 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012000 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003829 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003809 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006625 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002872 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009227 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003744 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012822 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013883 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004140 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002932 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012822 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008126 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005042 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003190 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004579 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003909 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.002857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5380 % Double Excitation Contribution (+/-): 0.0745 % / 0.3875 % ||T1||/||T2|| : 14.6776 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 | | 0.703470 | | 7 3 | 1 1 | 16 | | -0.703470 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2541 % Double Excitation Contribution (+/-): 0.0881 % / 0.6577 % ||T1||/||T2|| : 11.5358 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 | | 0.969045 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017356 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024224 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017273 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= 0.070523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.008901 0.242195 2 0.077805 2.117171 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= 0.077805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.008939 0.243238 2 0.077434 2.107075 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= 0.077434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.008936 0.243165 2 0.077452 2.107589 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.941475048118804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4924 % Double Excitation Contribution (+/-): 0.1164 % / 0.3911 % ||T1||/||T2|| : 14.0006 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 | | 0.692210 | | 7 3 | 1 1 | 16 | | 0.692210 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002981 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003696 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006686 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002850 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002850 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003696 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006686 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005903 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005903 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003086 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010224 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003803 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010224 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003803 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006386 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004765 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003552 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006546 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004387 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008576 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003723 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003091 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004343 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008576 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006386 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006855 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004765 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003552 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006546 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004387 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011338 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004343 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003899 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006855 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005745 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005745 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003723 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003091 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008283 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004260 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003835 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003835 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007813 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011966 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011966 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003808 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006675 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009063 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006735 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003706 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004127 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012788 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013755 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002956 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005031 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012788 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003184 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008107 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004571 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008283 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011966 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004260 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003835 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007813 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011966 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003808 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003835 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006675 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009063 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003706 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006735 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012788 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013755 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004127 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002956 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012788 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008107 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005031 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003184 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004571 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003899 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.002850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5342 % Double Excitation Contribution (+/-): 0.0726 % / 0.3931 % ||T1||/||T2|| : 14.6185 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 | | 0.703376 | | 7 3 | 1 1 | 16 | | -0.703376 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013649 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.008936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.008502 0.231342 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.008502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.008499 0.231267 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.010428609917170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4941 % Double Excitation Contribution (+/-): 0.1155 % / 0.3904 % ||T1||/||T2|| : 14.0231 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 | | 0.691813 | | 7 3 | 1 1 | 16 | | 0.691813 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.003024 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003713 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006705 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002849 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002849 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003713 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006705 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005881 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005881 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003127 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010287 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003825 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010287 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003825 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006276 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004763 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003546 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006542 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004349 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008571 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003715 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003089 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004348 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008571 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006276 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006870 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004763 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003546 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006542 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004349 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011280 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004348 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003893 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006870 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005754 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005754 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003715 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003089 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008296 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004248 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003845 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003845 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007802 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011950 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011950 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003797 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003247 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006695 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008976 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006728 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003687 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004120 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012773 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013683 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002964 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005026 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012773 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003178 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008097 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004566 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008296 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011950 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004248 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003845 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007802 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011950 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003797 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003845 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003247 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006695 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008976 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003687 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006728 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012773 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013683 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004120 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002964 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012773 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008097 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005026 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003178 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004566 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003893 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002845 ******************************************************************************* -------------------------- 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= 0.527071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139439230 3.1005718680 2 0.2135077909 5.8098425292 3 0.4608059702 12.5391683015 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.904983599323998 @@ 6 2 -108.805419731484605 @@ 6 3 -108.558121552148918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9159 % Double Excitation Contribution : 3.0841 % ||T1||/||T2|| : 5.6057 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 | | 0.981603 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062120 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045712 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.040289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution : 3.1568 % ||T1||/||T2|| : 5.5388 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 | | 0.980267 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055015 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.050440 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.035910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9515 % Double Excitation Contribution : 66.0485 % ||T1||/||T2|| : 0.7170 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 | | 0.570258 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614332 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.252677 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.195186 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.116536 Printed all double excitations greater than 0.162540 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= 0.460806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122632 3.336977 2 0.221157 6.017993 3 0.464929 12.651367 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= 0.464929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122137 3.323518 2 0.220714 6.005923 3 0.464687 12.644780 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= 0.464687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122165 3.324274 2 0.220739 6.006602 3 0.464705 12.645268 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.554222458329122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7342 % Double Excitation Contribution : 3.2658 % ||T1||/||T2|| : 5.4425 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 | | 0.980733 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.068387 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045355 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.042442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7986 % Double Excitation Contribution : 3.2014 % ||T1||/||T2|| : 5.4988 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 | | 0.980035 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055720 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.049993 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8267 % Double Excitation Contribution : 65.1733 % ||T1||/||T2|| : 0.7310 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 | | 0.576981 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609851 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.248517 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.193524 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.118028 Printed all double excitations greater than 0.161460 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= 0.220739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144318 3.927093 2 0.241384 6.568383 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= 0.241384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142868 3.887637 2 0.239982 6.530235 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= 0.239982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142964 3.890254 2 0.240079 6.532881 Converged root to diff. -0.000097 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.778848553658335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2018 % Double Excitation Contribution : 3.7982 % ||T1||/||T2|| : 5.0327 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 | | 0.978049 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084068 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044021 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6719 % Double Excitation Contribution : 3.3281 % ||T1||/||T2|| : 5.3896 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 | | 0.979282 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.057092 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.048597 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036486 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149296 4.062539 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148914 4.052152 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148936 4.052754 Converged root to diff. -0.000022 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.869991557977158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0292 % Double Excitation Contribution : 3.9708 % ||T1||/||T2|| : 4.9177 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 | | 0.977133 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088572 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.041288 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043489 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039854 ******************************************************************************* -------------------------- 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= 0.556237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0791835796 2.1546948089 2 0.1784048113 4.8546418664 3 0.4844542684 13.1826712288 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.939743942707310 @@ 6 2 -108.840522711012468 @@ 6 3 -108.534473253982938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2384 % Double Excitation Contribution (+/-): 0.1511 % / 0.6106 % ||T1||/||T2|| : 11.4149 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 | | 0.985406 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.021177 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021978 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.0883 % / 0.6936 % ||T1||/||T2|| : 11.2649 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 | | 0.983785 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018115 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3902 % Double Excitation Contribution (+/-): 7.9681 % / 78.6417 % ||T1||/||T2|| : 0.3932 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 | | -0.118030 | | 6 1 | 1 1 | 1 | | 0.334648 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.667047 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | -0.195524 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.212800 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.503704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.073185 Printed all double excitations greater than 0.186129 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= 0.484454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086880 2.364138 2 0.185001 5.034146 3 0.490841 13.356471 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= 0.490841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086260 2.347262 2 0.184466 5.019576 3 0.490309 13.341983 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= 0.490309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086311 2.348650 2 0.184510 5.020768 3 0.490356 13.343273 Converged root to diff. -0.000047 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.528571263659472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.1463 % / 0.6274 % ||T1||/||T2|| : 11.3246 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 | | 0.985139 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.018000 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022884 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021922 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2143 % Double Excitation Contribution (+/-): 0.0870 % / 0.6987 % ||T1||/||T2|| : 11.2369 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 | | 0.983697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018527 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1862 % Double Excitation Contribution (+/-): 7.6102 % / 77.2036 % ||T1||/||T2|| : 0.4231 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 | | -0.118872 | | 6 1 | 1 1 | 1 | | 0.362268 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.655123 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.207447 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.509239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.077939 Printed all double excitations greater than 0.184189 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= 0.184510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107458 2.924079 2 0.203755 5.544468 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= 0.203755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106488 2.897699 2 0.202844 5.519655 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= 0.202844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106535 2.898958 2 0.202886 5.520822 Converged root to diff. -0.000043 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.816041040964222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1826 % Double Excitation Contribution (+/-): 0.1326 % / 0.6848 % ||T1||/||T2|| : 11.0151 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 | | 0.984272 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020929 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027491 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2027 % Double Excitation Contribution (+/-): 0.0836 % / 0.7138 % ||T1||/||T2|| : 11.1543 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 | | 0.983442 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019612 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017859 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111037 3.021461 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110843 3.016194 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110851 3.016422 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.908076061185511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1721 % Double Excitation Contribution (+/-): 0.1296 % / 0.6983 % ||T1||/||T2|| : 10.9450 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 | | 0.984045 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021549 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.028390 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018197 ******************************************************************************* -------------------------- 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= 0.527071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139439230 3.1005718680 2 0.2135077909 5.8098425292 3 0.4608059702 12.5391683015 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.904983599323998 @@ 7 2 -108.805419731484605 @@ 7 3 -108.558121552148918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9159 % Double Excitation Contribution : 3.0841 % ||T1||/||T2|| : 5.6057 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 | | 0.981603 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062120 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045712 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution : 3.1568 % ||T1||/||T2|| : 5.5388 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 | | 0.980267 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055015 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.050440 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.035910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9515 % Double Excitation Contribution : 66.0485 % ||T1||/||T2|| : 0.7170 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 | | 0.570258 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.252677 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614332 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.195186 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.116536 Printed all double excitations greater than 0.162540 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= 0.460806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122632 3.336977 2 0.221157 6.017993 3 0.464929 12.651367 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= 0.464929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122137 3.323518 2 0.220714 6.005923 3 0.464687 12.644780 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= 0.464687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122165 3.324274 2 0.220739 6.006602 3 0.464705 12.645268 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.554222458329122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7342 % Double Excitation Contribution : 3.2658 % ||T1||/||T2|| : 5.4425 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 | | 0.980733 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.068387 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045355 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.042442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7986 % Double Excitation Contribution : 3.2014 % ||T1||/||T2|| : 5.4988 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 | | 0.980035 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055720 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.049993 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8267 % Double Excitation Contribution : 65.1733 % ||T1||/||T2|| : 0.7310 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 | | 0.576981 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.248517 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609851 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.193524 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.118028 Printed all double excitations greater than 0.161460 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= 0.220739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144318 3.927093 2 0.241384 6.568383 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= 0.241384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142868 3.887637 2 0.239982 6.530235 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= 0.239982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142964 3.890254 2 0.240079 6.532881 Converged root to diff. -0.000097 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.778848553658335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2018 % Double Excitation Contribution : 3.7982 % ||T1||/||T2|| : 5.0327 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 | | 0.978049 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084068 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044021 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6719 % Double Excitation Contribution : 3.3281 % ||T1||/||T2|| : 5.3896 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 | | 0.979282 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.057092 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.048597 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036486 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149296 4.062539 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148914 4.052152 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148936 4.052754 Converged root to diff. -0.000022 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.869991557977144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0292 % Double Excitation Contribution : 3.9708 % ||T1||/||T2|| : 4.9177 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 | | 0.977133 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.041288 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088572 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043489 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039854 ******************************************************************************* -------------------------- 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= 0.556237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0791835796 2.1546948089 2 0.1784048113 4.8546418664 3 0.4844542684 13.1826712288 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.939743942707310 @@ 7 2 -108.840522711012468 @@ 7 3 -108.534473253982938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2384 % Double Excitation Contribution (+/-): 0.1511 % / 0.6106 % ||T1||/||T2|| : 11.4149 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 | | 0.985406 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.021177 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021978 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.0883 % / 0.6936 % ||T1||/||T2|| : 11.2649 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 | | 0.983785 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018115 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3902 % Double Excitation Contribution (+/-): 7.9681 % / 78.6417 % ||T1||/||T2|| : 0.3932 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 | | -0.118030 | | 7 1 | 1 1 | 1 | | 0.334648 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.212800 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | -0.195524 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.667047 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.503704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.073185 Printed all double excitations greater than 0.186129 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= 0.484454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086880 2.364138 2 0.185001 5.034146 3 0.490841 13.356471 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= 0.490841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086260 2.347262 2 0.184466 5.019576 3 0.490309 13.341983 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= 0.490309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086311 2.348650 2 0.184510 5.020768 3 0.490356 13.343273 Converged root to diff. -0.000047 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.528571263659472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.1463 % / 0.6274 % ||T1||/||T2|| : 11.3246 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 | | 0.985139 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022884 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.018000 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021922 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2143 % Double Excitation Contribution (+/-): 0.0870 % / 0.6987 % ||T1||/||T2|| : 11.2369 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 | | 0.983697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018527 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1862 % Double Excitation Contribution (+/-): 7.6102 % / 77.2036 % ||T1||/||T2|| : 0.4231 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 | | -0.118872 | | 7 1 | 1 1 | 1 | | 0.362268 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.207447 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.655123 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.509239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.077939 Printed all double excitations greater than 0.184189 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= 0.184510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107458 2.924079 2 0.203755 5.544468 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= 0.203755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106488 2.897699 2 0.202844 5.519655 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= 0.202844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106535 2.898958 2 0.202886 5.520822 Converged root to diff. -0.000043 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.816041040964222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1826 % Double Excitation Contribution (+/-): 0.1326 % / 0.6848 % ||T1||/||T2|| : 11.0151 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 | | 0.984272 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027491 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020929 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2027 % Double Excitation Contribution (+/-): 0.0836 % / 0.7138 % ||T1||/||T2|| : 11.1543 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 | | 0.983442 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019612 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017859 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111037 3.021461 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110843 3.016194 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110851 3.016422 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.908076061185511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1721 % Double Excitation Contribution (+/-): 0.1296 % / 0.6983 % ||T1||/||T2|| : 10.9450 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 | | 0.984045 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.028390 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021549 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018197 ******************************************************************************* -------------------------- 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= 0.872320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.1336686541 -3.6373091042 2 -0.0815686513 -2.2195959106 3 0.6900923478 18.7783680163 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.152596176480614 @@ 8 2 -109.100496173675438 @@ 8 3 -108.328835174557454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -3.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2375 % Double Excitation Contribution : 2.7625 % ||T1||/||T2|| : 5.9328 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 | | 0.697134 | | 7 2 | 1 1 | 3 | | -0.697134 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037184 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.037184 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.041144 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.046712 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.046712 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.041144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : -2.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2912 % Double Excitation Contribution : 3.7088 % ||T1||/||T2|| : 5.0954 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 | | 0.693819 | | 7 2 | 1 1 | 3 | | 0.693819 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038919 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.038919 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071795 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071795 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.044360 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.044360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3724 % Double Excitation Contribution : 99.6276 % ||T1||/||T2|| : 0.0611 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 | | 0.018646 | | 6 3 | 2 1 | 7 | | 0.013745 | | 7 2 | 1 1 | 3 | | 0.018646 | | 7 2 | 2 1 | 4 | | 0.013745 | | 8 1 | 1 2 | 2 | | 0.050850 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690881 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.012205 Printed all double excitations greater than 0.199627 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= 0.690092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.003684 -0.100247 2 0.030608 0.832894 3 0.728369 19.819940 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= 0.728369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.022045 -0.599869 2 0.014479 0.394003 3 0.721949 19.645242 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= 0.721949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.018750 -0.510213 2 0.017366 0.472553 3 0.723069 19.675719 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= 0.723069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.019316 -0.525608 2 0.016868 0.459003 3 0.722875 19.670423 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= 0.722875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.019219 -0.522982 2 0.016955 0.461357 3 0.722908 19.671334 Converged root to diff. -0.000033 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.296019272055219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2729 % Double Excitation Contribution : 1.7271 % ||T1||/||T2|| : 7.5433 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 | | 0.700634 | | 7 2 | 1 1 | 3 | | -0.700634 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.026970 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1016 % Double Excitation Contribution : 2.8984 % ||T1||/||T2|| : 5.7881 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 | | 0.696600 | | 7 2 | 1 1 | 3 | | 0.696600 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075834 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4034 % Double Excitation Contribution : 99.5966 % ||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 | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.020719 | | 7 2 | 1 1 | 3 | | 0.020719 | | 8 1 | 1 2 | 2 | | 0.053255 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688479 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.012702 Printed all double excitations greater than 0.199596 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= 0.016955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125244 3.408055 2 0.147191 4.005259 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= 0.147191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112806 3.069615 2 0.135658 3.691443 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= 0.135658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114024 3.102743 2 0.136785 3.722099 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= 0.136785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113907 3.099554 2 0.136676 3.719136 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= 0.136676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113918 3.099855 2 0.136686 3.719414 Converged root to diff. -0.000010 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.882241551459074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2450 % Double Excitation Contribution : 1.7550 % ||T1||/||T2|| : 7.4820 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 | | 0.699876 | | 7 2 | 1 1 | 3 | | -0.699876 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006494 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008671 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006494 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008671 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005419 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005419 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010913 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010913 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012278 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012278 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012040 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.022534 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019542 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013970 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016614 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015755 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005703 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005535 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016614 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005535 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005703 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012040 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009687 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019542 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.022534 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009687 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013970 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015755 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013147 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022637 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006266 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006225 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022637 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005659 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005349 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006710 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006361 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006225 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010065 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006203 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008689 | | 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005419 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006158 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008637 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006747 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006747 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024619 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024619 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006158 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005688 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008637 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008295 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013147 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006225 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006225 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006361 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022637 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022637 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005659 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005349 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006710 | | 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006266 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010065 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006203 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008689 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006158 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008637 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006747 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006747 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024619 | | 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005419 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006158 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008637 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024619 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005688 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008295 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006046 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016097 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019931 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013970 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006739 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011643 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007158 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006976 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012040 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.005986 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.008978 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008936 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019071 | | 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005508 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006864 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007031 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010396 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012040 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006046 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013970 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.008978 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.005986 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008936 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016097 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006739 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011643 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006976 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006864 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010396 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019931 | | 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005508 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019071 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007031 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.005299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7966 % Double Excitation Contribution : 3.2034 % ||T1||/||T2|| : 5.4970 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 | | 0.694922 | | 7 2 | 1 1 | 3 | | 0.694922 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077815 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035796 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116251 3.163357 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116019 3.157034 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116042 3.157653 Converged root to diff. -0.000023 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.902885909855954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2314 % Double Excitation Contribution : 1.7686 % ||T1||/||T2|| : 7.4527 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 | | 0.699810 | | 7 2 | 1 1 | 3 | | -0.699810 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006519 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008675 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006519 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008675 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005416 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005416 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.011072 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.011072 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012289 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012289 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012045 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.023076 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.020000 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005321 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013975 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016635 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015765 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005699 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005532 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016635 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005532 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005699 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012045 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009693 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.020000 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005321 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.023076 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009693 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013975 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015765 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013153 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022649 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006307 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006237 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022649 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005648 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005337 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006712 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006364 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006237 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010069 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006204 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008764 | | 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005421 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006159 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008633 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006772 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006772 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024631 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024631 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006159 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005704 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008633 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008299 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013153 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006237 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006237 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006364 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022649 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022649 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005648 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005337 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006712 | | 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006307 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010069 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006204 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008764 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006159 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008633 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006772 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006772 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024631 | | 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005421 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006159 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008633 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024631 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005704 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008299 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005898 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015881 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019951 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013975 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006741 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011647 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007164 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006983 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012045 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006444 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.009520 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008940 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019081 | | 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005510 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006862 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007029 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010403 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012045 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005898 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013975 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.009520 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006444 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008940 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015881 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006741 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011647 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006983 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006862 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010403 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019951 | | 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005510 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019081 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007029 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.005319 ******************************************************************************* -------------------------- 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= 0.713890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0039999763 0.1088448925 2 0.0397655330 1.0820751981 3 0.6029080967 16.4059638627 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.014927546033803 @@ 8 2 -108.979161989307755 @@ 8 3 -108.416019425652763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5378 % Double Excitation Contribution (+/-): 0.0937 % / 0.3685 % ||T1||/||T2|| : 14.6748 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 | | 0.704019 | | 7 2 | 1 1 | 3 | | 0.704019 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003339 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004599 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003339 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004599 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003056 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003056 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.006427 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.006427 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006803 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006803 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004848 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004680 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008307 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002865 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004680 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002865 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005276 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007098 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004848 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005276 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008307 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006568 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011501 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003999 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007508 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002897 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003371 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003317 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003142 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002771 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004898 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003332 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003407 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002767 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004648 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003140 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004054 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004434 | | 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002734 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004905 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002927 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003164 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003758 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005516 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.011344 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011456 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012289 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002989 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004213 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006568 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003999 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007508 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003142 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011501 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002897 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003371 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003317 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002771 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004898 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003332 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003407 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002927 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004648 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002989 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003164 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011344 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011456 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003758 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012289 | | 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002767 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003140 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004434 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004054 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005516 | | 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002734 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004905 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004213 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.005102 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003229 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.009672 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009729 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007067 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003493 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004785 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006022 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003658 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003596 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005463 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006111 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009211 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002938 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004596 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006047 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003672 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002773 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005374 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005463 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006111 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.005102 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003229 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007067 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007098 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002938 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009211 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004596 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.009672 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003493 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004785 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006022 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003596 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005374 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009729 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003672 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002773 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006047 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.002719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1000 % Double Excitation Contribution (+/-): 0.1083 % / 0.7917 % ||T1||/||T2|| : 10.4936 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 | | -0.703114 | | 7 2 | 1 1 | 3 | | 0.703114 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040457 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0343 % Double Excitation Contribution (+/-): 0.5545 % / 98.4112 % ||T1||/||T2|| : 0.1022 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 | | 0.021899 | | 8 1 | 1 2 | 2 | | -0.096476 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688911 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.020340 Printed all double excitations greater than 0.198963 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= 0.602908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027884 0.758773 2 0.062319 1.695778 3 0.611369 16.636195 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= 0.611369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026387 0.718039 2 0.060887 1.656807 3 0.610766 16.619792 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= 0.610766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026490 0.720833 2 0.060985 1.659492 3 0.610809 16.620957 Converged root to diff. -0.000043 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.408118563933016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5458 % Double Excitation Contribution (+/-): 0.0871 % / 0.3672 % ||T1||/||T2|| : 14.8035 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 | | 0.703897 | | 7 2 | 1 1 | 3 | | 0.703897 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003458 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004628 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003458 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004628 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003051 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003051 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007294 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007294 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006872 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006872 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006890 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004759 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002857 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004759 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002857 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006514 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006890 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006614 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011576 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004056 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002699 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007565 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002726 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002871 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003337 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003165 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002859 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004926 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003358 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003754 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002775 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004636 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003155 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004060 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004424 | | 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002725 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004936 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003048 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003295 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003816 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005551 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010244 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011790 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012360 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003000 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004260 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006614 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004056 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002699 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007565 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003165 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011576 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002726 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002871 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003337 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002859 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004926 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003358 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003754 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003048 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004636 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003000 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003295 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010244 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011790 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003816 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012360 | | 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002775 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003155 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004424 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004060 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005551 | | 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002725 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004936 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004260 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004668 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008498 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009817 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007108 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003508 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004810 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006061 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003709 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003637 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003219 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005499 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006154 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007092 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004623 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006137 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003687 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002786 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005413 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005499 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006154 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004668 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007108 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006514 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007092 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004623 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008498 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003508 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004810 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006061 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003637 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003219 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005413 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009817 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003687 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002786 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006137 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.002696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1010 % / 0.7954 % ||T1||/||T2|| : 10.5146 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 | | -0.702996 | | 7 2 | 1 1 | 3 | | 0.702996 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040353 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0568 % Double Excitation Contribution (+/-): 0.5594 % / 98.3838 % ||T1||/||T2|| : 0.1033 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 | | 0.022444 | | 8 1 | 1 2 | 2 | | -0.097533 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688623 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.020560 Printed all double excitations greater than 0.198940 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= 0.060985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078288 2.130331 2 0.112145 3.051619 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= 0.112145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.075592 2.056969 2 0.109385 2.976529 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= 0.109385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.075741 2.061005 2 0.109536 2.980613 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= 0.109536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.075732 2.060786 2 0.109527 2.980391 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.909400154087692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5352 % Double Excitation Contribution (+/-): 0.0731 % / 0.3917 % ||T1||/||T2|| : 14.6338 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 | | 0.703403 | | 7 2 | 1 1 | 3 | | 0.703403 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003840 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004664 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003840 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004664 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003053 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003053 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009435 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002863 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009435 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002863 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007046 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007046 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004204 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011185 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004911 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002828 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004911 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002828 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005446 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005007 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011185 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004204 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005446 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006700 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011690 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004163 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007671 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002803 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003438 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003367 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003210 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002765 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003053 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004975 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003407 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004578 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002785 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004600 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004386 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004995 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003335 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003590 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003941 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005619 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007347 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012371 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012456 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004361 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006700 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004163 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002765 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007671 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003210 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011690 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002803 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003438 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003367 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003053 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004975 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003407 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004578 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003335 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004600 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003590 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007347 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012371 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003941 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012456 | | 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002785 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004386 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005619 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004995 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004361 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003480 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005499 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009866 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007173 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003527 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004816 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006095 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003778 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003738 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005573 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006229 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004197 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004678 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003710 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005497 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005573 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006229 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003480 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007173 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005007 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004197 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004678 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005499 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003527 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004816 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006095 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003738 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005497 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009866 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003710 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.002727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1004 % Double Excitation Contribution (+/-): 0.0862 % / 0.8134 % ||T1||/||T2|| : 10.4958 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 | | -0.702574 | | 7 2 | 1 1 | 3 | | 0.702574 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039170 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018969 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.075732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077536 2.109865 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077445 2.107372 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.941483010416860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5341 % Double Excitation Contribution (+/-): 0.0727 % / 0.3932 % ||T1||/||T2|| : 14.6164 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 | | 0.703376 | | 7 2 | 1 1 | 3 | | 0.703376 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003854 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004665 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003854 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004665 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003052 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003052 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009518 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002883 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009518 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002883 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007049 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007049 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004376 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011339 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004912 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008392 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002826 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004912 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002826 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005451 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004945 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011339 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004376 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005451 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008392 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006703 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011692 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004165 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002989 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007674 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002806 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003440 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003368 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003212 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002770 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003058 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004977 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003409 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004613 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002786 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004597 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004383 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004997 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003346 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003596 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003946 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005622 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007244 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012369 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012459 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003993 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004366 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006703 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004165 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002770 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002989 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007674 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003212 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011692 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002806 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003440 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003368 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003058 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004977 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003409 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004613 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003346 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004597 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003993 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003596 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007244 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012369 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003946 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012459 | | 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002786 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004383 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005622 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004997 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004366 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003422 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005400 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009859 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007176 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003530 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004814 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006094 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003776 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003743 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003216 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005576 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006231 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004392 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004681 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003709 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003615 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005501 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005576 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006231 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003422 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007176 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004945 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004392 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004681 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005400 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003530 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004814 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006094 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003743 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003216 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005501 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009859 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003709 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003615 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.002730 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4520991108 Total MP2 energy: -109.1320722642 Total CC2 energy: -109.2020436432 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5687181 | 15.47561 | 124819.200 | 76.59 | | ^1Ag | 2 | 0.6642801 | 18.07598 | 145792.636 | 20.84 | | ^1Ag | 3 | 0.6976567 | 18.98420 | 153117.947 | 17.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5175808 | 14.08409 | 113595.850 | 93.35 | | ^3Ag | 2 | 0.7054355 | 19.19588 | 154825.186 | 28.03 | | ^3Ag | 3 | 0.7069668 | 19.23755 | 155161.279 | 30.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4690108 | 12.76243 | 102935.970 | 70.18 | | ^1B3u | 2 | 0.8199729 | 22.31260 | 179963.250 | 37.99 | | ^1B3u | 3 | 0.8339274 | 22.69232 | 183025.907 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4181002 | 11.37708 | 91762.383 | 92.89 | | ^3B3u | 2 | 0.7898097 | 21.49181 | 173343.185 | 56.68 | | ^3B3u | 3 | 0.8339248 | 22.69225 | 183025.342 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4690113 | 12.76245 | 102936.077 | 70.18 | | ^1B2u | 2 | 0.8199732 | 22.31260 | 179963.304 | 37.99 | | ^1B2u | 3 | 0.8339274 | 22.69232 | 183025.905 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4180998 | 11.37707 | 91762.301 | 92.89 | | ^3B2u | 2 | 0.7898097 | 21.49182 | 173343.194 | 56.68 | | ^3B2u | 3 | 0.8339217 | 22.69216 | 183024.649 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6976572 | 18.98422 | 153118.045 | 9.44 | | ^1B1g | 2 | 0.7028612 | 19.12582 | 154260.191 | 8.77 | | ^1B1g | 3 | 0.7467297 | 20.31955 | 163888.221 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7022031 | 19.10792 | 154115.768 | 27.78 | | ^3B1g | 2 | 0.7054353 | 19.19587 | 154825.142 | 28.03 | | ^3B1g | 3 | 0.7467284 | 20.31951 | 163887.930 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3273211 | 8.90686 | 71838.685 | 96.95 | | ^1B1u | 2 | 0.3631424 | 9.88161 | 79700.547 | 95.12 | | ^1B1u | 3 | 0.4301460 | 11.70487 | 94406.140 | 92.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1844898 | 5.02022 | 40490.823 | 99.32 | | ^3B1u | 2 | 0.2426949 | 6.60407 | 53265.383 | 99.30 | | ^3B1u | 3 | 0.3216583 | 8.75277 | 70595.839 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 | | ^1B2g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 | | ^1B2g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 | | ^3B2g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 | | ^3B2g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 | | ^1B3g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 | | ^1B3g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 | | ^3B3g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 | | ^3B3g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2923795 | 7.95605 | 64169.893 | 97.64 | | ^1Au | 2 | 0.3273211 | 8.90686 | 71838.673 | 96.95 | | ^1Au | 3 | 1.1076780 | 30.14145 | 243107.213 | 82.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2426934 | 6.60402 | 53265.044 | 99.30 | | ^3Au | 2 | 0.2858428 | 7.77818 | 62735.245 | 99.05 | | ^3Au | 3 | 1.1059163 | 30.09351 | 242720.560 | 94.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6333255180 2 ^1Ag -108.5377635085 3 ^1Ag -108.5043869349 1 ^3Ag -108.6844628626 2 ^3Ag -108.4966081841 3 ^3Ag -108.4950768318 1 ^1B3u -108.7330328517 2 ^1B3u -108.3820707371 3 ^1B3u -108.3681162413 1 ^3B3u -108.7839434578 2 ^3B3u -108.4122339690 3 ^3B3u -108.3681188180 1 ^1B2u -108.7330323643 2 ^1B2u -108.3820704898 3 ^1B2u -108.3681162510 1 ^3B2u -108.7839438304 2 ^3B2u -108.4122339287 3 ^3B2u -108.3681219744 1 ^1B1g -108.5043864883 2 ^1B1g -108.4991824921 3 ^1B1g -108.4553139557 1 ^3B1g -108.4998405295 2 ^3B1g -108.4966083829 3 ^3B1g -108.4553152827 1 ^1B1u -108.8747225074 2 ^1B1u -108.8389012261 3 ^1B1u -108.7718976162 1 ^3B1u -109.0175538767 2 ^3B1u -108.9593486995 3 ^3B1u -108.8803853300 1 ^1B2g -108.9222782979 2 ^1B2g -108.7890722920 3 ^1B2g -108.5663190752 1 ^3B2g -108.9605850599 2 ^3B2g -108.8352983324 3 ^3B2g -108.5806363738 1 ^1B3g -108.9222782979 2 ^1B3g -108.7890722920 3 ^1B3g -108.5663190752 1 ^3B3g -108.9605850599 2 ^3B3g -108.8352983324 3 ^3B3g -108.5806363738 1 ^1Au -108.9096640957 2 ^1Au -108.8747225639 3 ^1Au -108.0943656699 1 ^3Au -108.9593502447 2 ^3Au -108.9162008325 3 ^3Au -108.0961273904 Total SCF energy: -108.4520991108 Total RSTAR energy: -109.2020436432 Total CCSD energy: -108.9541956653 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1780149 | 4.84403 | 39069.745 | 0.55 | | ^1Ag | 2 | 0.2525916 | 6.87337 | 55437.440 | 0.00 | | ^1Ag | 3 | 0.3140629 | 8.54608 | 68928.828 | 1.90 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1791264 | 4.87428 | 39313.705 | 0.07 | | ^3Ag | 2 | 0.3130326 | 8.51805 | 68702.718 | 2.43 | | ^3Ag | 3 | 0.3696942 | 10.05989 | 81138.503 | 1.41 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 | | ^1B3u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 | | ^1B3u | 3 | 0.3863305 | 10.51259 | 84789.733 | 1.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2389940 | 6.50336 | 52453.114 | 0.86 | | ^3B3u | 2 | 0.3169079 | 8.62350 | 69553.249 | 22.05 | | ^3B3u | 3 | 0.3249682 | 8.84283 | 71322.272 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 | | ^1B2u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 | | ^1B2u | 3 | 0.3863305 | 10.51259 | 84789.734 | 1.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2389941 | 6.50336 | 52453.145 | 0.86 | | ^3B2u | 2 | 0.3169080 | 8.62350 | 69553.257 | 22.05 | | ^3B2u | 3 | 0.3249682 | 8.84283 | 71322.269 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2525919 | 6.87337 | 55437.505 | 0.00 | | ^1B1g | 2 | 0.3140618 | 8.54606 | 68928.599 | 1.04 | | ^1B1g | 3 | 0.3286474 | 8.94295 | 72129.764 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1791265 | 4.87428 | 39313.712 | 0.07 | | ^3B1g | 2 | 0.2417325 | 6.57788 | 53054.153 | 0.23 | | ^3B1g | 3 | 0.3476122 | 9.45901 | 76292.053 | 2.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2033583 | 5.53366 | 44631.992 | 94.73 | | ^1B1u | 2 | 0.2590426 | 7.04891 | 56853.283 | 94.66 | | ^1B1u | 3 | 0.5855510 | 15.93365 | 128513.588 | 77.98 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0154101 | -0.41933 | -3382.122 | 99.55 | | ^3B1u | 2 | 0.0993962 | 2.70471 | 21814.949 | 99.42 | | ^3B1u | 3 | 0.2124886 | 5.78211 | 46635.858 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 | | ^1B2g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 | | ^1B2g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 | | ^3B2g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 | | ^3B2g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 | | ^1B3g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 | | ^1B3g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 | | ^3B3g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 | | ^3B3g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1803808 | 4.90841 | 39588.998 | 96.52 | | ^1Au | 2 | 0.2033579 | 5.53365 | 44631.896 | 94.73 | | ^1Au | 3 | 0.8723196 | 23.73702 | 191452.023 | 0.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0993957 | 2.70469 | 21814.825 | 99.42 | | ^3Au | 2 | 0.1431624 | 3.89565 | 31420.514 | 99.01 | | ^3Au | 3 | 0.7138899 | 19.42593 | 156680.719 | 1.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7761808072 2 ^1Ag -108.7016040987 3 ^1Ag -108.6401328141 1 ^3Ag -108.7750692453 2 ^3Ag -108.6411630442 3 ^3Ag -108.5845014397 1 ^1B3u -108.6571138085 2 ^1B3u -108.6217715792 3 ^1B3u -108.5678652100 1 ^3B3u -108.7152016887 2 ^3B3u -108.6372877418 3 ^3B3u -108.6292274783 1 ^1B2u -108.6571138090 2 ^1B2u -108.6217715790 3 ^1B2u -108.5678652098 1 ^3B2u -108.7152015497 2 ^3B2u -108.6372877049 3 ^3B2u -108.6292274948 1 ^1B1g -108.7016038041 2 ^1B1g -108.6401338574 3 ^1B1g -108.6255482758 1 ^3B1g -108.7750692104 2 ^3B1g -108.7124631538 3 ^3B1g -108.6065834927 1 ^1B1u -108.7508373440 2 ^1B1u -108.6951530467 3 ^1B1u -108.3686446679 1 ^3B1u -108.9696057479 2 ^3B1u -108.8547994424 3 ^3B1u -108.7417070584 1 ^1B2g -108.7696216888 2 ^1B2g -108.6694069044 3 ^1B2g -108.4271244435 1 ^3B2g -108.8224909090 2 ^3B2g -108.7243918828 3 ^3B2g -108.3979584271 1 ^1B3g -108.7696216888 2 ^1B3g -108.6694069044 3 ^1B3g -108.4271244435 1 ^3B3g -108.8224909090 2 ^3B3g -108.7243918828 3 ^3B3g -108.3979584271 1 ^1Au -108.7738149145 2 ^1Au -108.7508377809 3 ^1Au -108.0818760575 1 ^3Au -108.8548000068 2 ^3Au -108.8110332693 3 ^3Au -108.2403057752 Total SCF energy: -108.4520991108 Total RSTAR energy: -108.9541956653 Total CC3 energy: -109.0189275224 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1448435 | 3.94139 | 31789.477 | 0.44 | | ^1Ag | 2 | 0.2295720 | 6.24697 | 50385.223 | 0.00 | | ^1Ag | 3 | 0.2760634 | 7.51207 | 60588.917 | 0.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1486874 | 4.04599 | 32633.104 | 0.09 | | ^3Ag | 2 | 0.2511354 | 6.83374 | 55117.851 | 2.39 | | ^3Ag | 3 | 0.3251584 | 8.84801 | 71364.026 | 0.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 | | ^1B3u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 | | ^1B3u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 | | ^3B3u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 | | ^3B3u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 | | ^1B2u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 | | ^1B2u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 | | ^3B2u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 | | ^3B2u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2295709 | 6.24694 | 50384.980 | 0.00 | | ^1B1g | 2 | 0.2760620 | 7.51203 | 60588.600 | 0.46 | | ^1B1g | 3 | 0.2929281 | 7.97098 | 64290.295 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1486891 | 4.04603 | 32633.475 | 0.09 | | ^3B1g | 2 | 0.2011053 | 5.47235 | 44137.514 | 0.23 | | ^3B1g | 3 | 0.3169692 | 8.62517 | 69566.695 | 0.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1251772 | 3.40625 | 27473.229 | 96.93 | | ^1B1u | 2 | 0.1366801 | 3.71925 | 29997.814 | 96.80 | | ^1B1u | 3 | 0.3571464 | 9.71845 | 78384.570 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0084989 | 0.23127 | 1865.296 | 99.49 | | ^3B1u | 2 | 0.0774525 | 2.10759 | 16998.853 | 99.53 | | ^3B1u | 3 | 0.1974535 | 5.37298 | 43336.027 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 | | ^1B2g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 | | ^1B2g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 | | ^3B2g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 | | ^3B2g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 | | ^1B3g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 | | ^1B3g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 | | ^3B3g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 | | ^3B3g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1160416 | 3.15765 | 25468.190 | 98.23 | | ^1Au | 2 | 0.1366860 | 3.71941 | 29999.103 | 96.80 | | ^1Au | 3 | 0.7229083 | 19.67133 | 158660.020 | 0.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0774445 | 2.10737 | 16997.106 | 99.53 | | ^3Au | 2 | 0.1095274 | 2.98039 | 24038.479 | 99.10 | | ^3Au | 3 | 0.6108090 | 16.62096 | 134057.070 | 1.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8740840058 2 ^1Ag -108.7893555506 3 ^1Ag -108.7428641004 1 ^3Ag -108.8702401581 2 ^3Ag -108.7677921127 3 ^3Ag -108.6937690899 1 ^1B3u -108.7708449792 2 ^1B3u -108.7283923390 3 ^1B3u -108.6823756034 1 ^3B3u -108.8344299376 2 ^3B3u -108.7522586138 3 ^3B3u -108.7336602578 1 ^1B2u -108.7708449792 2 ^1B2u -108.7283923390 3 ^1B2u -108.6823756034 1 ^3B2u -108.8344299376 2 ^3B2u -108.7522586137 3 ^3B2u -108.7336602576 1 ^1B1g -108.7893566584 2 ^1B1g -108.7428655441 3 ^1B1g -108.7259993843 1 ^3B1g -108.8702384676 2 ^3B1g -108.8178222113 3 ^3B1g -108.7019583357 1 ^1B1u -108.8937502803 2 ^1B1u -108.8822474239 3 ^1B1u -108.6617811395 1 ^3B1u -109.0104286099 2 ^3B1u -108.9414750481 3 ^3B1u -108.8214740536 1 ^1B2g -108.8699915580 2 ^1B2g -108.7788485537 3 ^1B2g -108.5542224583 1 ^3B2g -108.9080760612 2 ^3B2g -108.8160410410 3 ^3B2g -108.5285712637 1 ^1B3g -108.8699915580 2 ^1B3g -108.7788485537 3 ^1B3g -108.5542224583 1 ^3B3g -108.9080760612 2 ^3B3g -108.8160410410 3 ^3B3g -108.5285712637 1 ^1Au -108.9028859099 2 ^1Au -108.8822415515 3 ^1Au -108.2960192721 1 ^3Au -108.9414830104 2 ^3Au -108.9094001541 3 ^3Au -108.4081185639 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1684.452 357.375 Date and time (Linux) : Wed Oct 9 09:22:21 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 5 seconds Total wall time used in DALTON: 5 minutes 57 seconds Date and time (Linux) : Wed Oct 9 09:22:21 2019 Host name : nazare089.cluster